(3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide

C217H298N58O46S8 — CID 167710286

IUPAC(3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide
SMILESCC(=O)N[C@H]1CC(=O)CCCCC[C@@H](C(=O)CC(CCC/N=C(\C)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C(C)C)NC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)CC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(N)=O)NC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C)CC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CCC(N)=O)NC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H]([C@H](C)O)NC1=O.CSCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CC(=O)NCCCC[C@@H](C(=O)CC(CCC/N=C(\C)N)C(=O)c2nc3ccccc3s2)NC1=O
InChIInChI=1S/C34H43N9O7S.C33H46N6O6S.C32H45N7O6S2.C30H42N10O7S.C30H41N9O7S.C29H41N9O7S.C29H40N8O6S/c1-19(44)39-26-18-28(46)37-15-5-4-8-24(41-31(49)25(42-32(26)50)17-20-11-13-21(45)14-12-20)30(48)40-23(9-6-16-38-34(35)36)29(47)33-43-22-7-2-3-10-27(22)51-33;1-19(2)29-32(45)37-24(13-7-5-6-12-23(41)18-26(31(44)39-29)36-21(4)40)27(42)17-22(11-10-16-35-20(3)34)30(43)33-38-25-14-8-9-15-28(25)46-33;1-19(33)34-15-8-9-21(29(43)32-39-23-11-4-5-12-27(23)47-32)17-26(41)22-10-6-7-14-35-28(42)18-25(36-20(2)40)31(45)38-24(13-16-46-3)30(44)37-22;1-16(41)36-21-15-24(43)34-13-5-4-8-19(38-27(46)20(39-28(21)47)11-12-23(31)42)26(45)37-18(9-6-14-35-30(32)33)25(44)29-40-17-7-2-3-10-22(17)48-29;1-16(40)36-21-15-25(43)34-11-5-4-8-18(37-27(45)20(14-24(31)42)38-28(21)46)22(41)13-17(7-6-12-35-30(32)33)26(44)29-39-19-9-2-3-10-23(19)47-29;1-15(39)23-27(45)36-19(9-5-6-12-32-22(41)14-20(26(44)38-23)34-16(2)40)25(43)35-18(10-7-13-33-29(30)31)24(42)28-37-17-8-3-4-11-21(17)46-28;1-16-14-22(39)21(34-17(2)38)15-24(40)32-12-6-5-9-20(36-26(16)42)27(43)35-19(10-7-13-33-29(30)31)25(41)28-37-18-8-3-4-11-23(18)44-28/h2-3,7,10-14,23-26,45H,4-6,8-9,15-18H2,1H3,(H,37,46)(H,39,44)(H,40,48)(H,41,49)(H,42,50)(H4,35,36,38);8-9,14-15,19,22,24,26,29H,5-7,10-13,16-18H2,1-4H3,(H2,34,35)(H,36,40)(H,37,45)(H,39,44);4-5,11-12,21-22,24-25H,6-10,13-18H2,1-3H3,(H2,33,34)(H,35,42)(H,36,40)(H,37,44)(H,38,45);2-3,7,10,18-21H,4-6,8-9,11-15H2,1H3,(H2,31,42)(H,34,43)(H,36,41)(H,37,45)(H,38,46)(H,39,47)(H4,32,33,35);2-3,9-10,17-18,20-21H,4-8,11-15H2,1H3,(H2,31,42)(H,34,43)(H,36,40)(H,37,45)(H,38,46)(H4,32,33,35);3-4,8,11,15,18-20,23,39H,5-7,9-10,12-14H2,1-2H3,(H,32,41)(H,34,40)(H,35,43)(H,36,45)(H,38,44)(H4,30,31,33);3-4,8,11,16,19-21H,5-7,9-10,12-15H2,1-2H3,(H,32,40)(H,34,38)(H,35,43)(H,36,42)(H4,30,31,33)/t23-,24-,25-,26-;22?,24-,26-,29-;21?,22-,24-,25-;18-,19-,20-,21-;17?,18-,20-,21-;15-,18-,19-,20-,23-;16-,19+,20+,21+/m0000001/s1
InChIKeyZSMZJEHRZZZMKV-FVSCCZOSSA-N
MW4711.67 g/mol
LogP1.98
Rot. Bonds78

About (3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide

(3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide (PubChem CID 167710286) has the molecular formula C217H298N58O46S8 and a molecular weight of 4711.67 g/mol. Its IUPAC name is (3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide.

Molecular Properties

Compound Name(3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide
PubChem CID167710286
Molecular FormulaC217H298N58O46S8
Molecular Weight4711.67 g/mol
Exact Mass4708.05
IUPAC Name(3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide
SMILESCC(=O)N[C@H]1CC(=O)CCCCC[C@@H](C(=O)CC(CCC/N=C(\C)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C(C)C)NC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)CC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(N)=O)NC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C)CC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CCC(N)=O)NC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H]([C@H](C)O)NC1=O.CSCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CC(=O)NCCCC[C@@H](C(=O)CC(CCC/N=C(\C)N)C(=O)c2nc3ccccc3s2)NC1=O
InChIInChI=1S/C34H43N9O7S.C33H46N6O6S.C32H45N7O6S2.C30H42N10O7S.C30H41N9O7S.C29H41N9O7S.C29H40N8O6S/c1-19(44)39-26-18-28(46)37-15-5-4-8-24(41-31(49)25(42-32(26)50)17-20-11-13-21(45)14-12-20)30(48)40-23(9-6-16-38-34(35)36)29(47)33-43-22-7-2-3-10-27(22)51-33;1-19(2)29-32(45)37-24(13-7-5-6-12-23(41)18-26(31(44)39-29)36-21(4)40)27(42)17-22(11-10-16-35-20(3)34)30(43)33-38-25-14-8-9-15-28(25)46-33;1-19(33)34-15-8-9-21(29(43)32-39-23-11-4-5-12-27(23)47-32)17-26(41)22-10-6-7-14-35-28(42)18-25(36-20(2)40)31(45)38-24(13-16-46-3)30(44)37-22;1-16(41)36-21-15-24(43)34-13-5-4-8-19(38-27(46)20(39-28(21)47)11-12-23(31)42)26(45)37-18(9-6-14-35-30(32)33)25(44)29-40-17-7-2-3-10-22(17)48-29;1-16(40)36-21-15-25(43)34-11-5-4-8-18(37-27(45)20(14-24(31)42)38-28(21)46)22(41)13-17(7-6-12-35-30(32)33)26(44)29-39-19-9-2-3-10-23(19)47-29;1-15(39)23-27(45)36-19(9-5-6-12-32-22(41)14-20(26(44)38-23)34-16(2)40)25(43)35-18(10-7-13-33-29(30)31)24(42)28-37-17-8-3-4-11-21(17)46-28;1-16-14-22(39)21(34-17(2)38)15-24(40)32-12-6-5-9-20(36-26(16)42)27(43)35-19(10-7-13-33-29(30)31)25(41)28-37-18-8-3-4-11-23(18)44-28/h2-3,7,10-14,23-26,45H,4-6,8-9,15-18H2,1H3,(H,37,46)(H,39,44)(H,40,48)(H,41,49)(H,42,50)(H4,35,36,38);8-9,14-15,19,22,24,26,29H,5-7,10-13,16-18H2,1-4H3,(H2,34,35)(H,36,40)(H,37,45)(H,39,44);4-5,11-12,21-22,24-25H,6-10,13-18H2,1-3H3,(H2,33,34)(H,35,42)(H,36,40)(H,37,44)(H,38,45);2-3,7,10,18-21H,4-6,8-9,11-15H2,1H3,(H2,31,42)(H,34,43)(H,36,41)(H,37,45)(H,38,46)(H,39,47)(H4,32,33,35);2-3,9-10,17-18,20-21H,4-8,11-15H2,1H3,(H2,31,42)(H,34,43)(H,36,40)(H,37,45)(H,38,46)(H4,32,33,35);3-4,8,11,15,18-20,23,39H,5-7,9-10,12-14H2,1-2H3,(H,32,41)(H,34,40)(H,35,43)(H,36,45)(H,38,44)(H4,30,31,33);3-4,8,11,16,19-21H,5-7,9-10,12-15H2,1-2H3,(H,32,40)(H,34,38)(H,35,43)(H,36,42)(H4,30,31,33)/t23-,24-,25-,26-;22?,24-,26-,29-;21?,22-,24-,25-;18-,19-,20-,21-;17?,18-,20-,21-;15-,18-,19-,20-,23-;16-,19+,20+,21+/m0000001/s1
InChIKeyZSMZJEHRZZZMKV-FVSCCZOSSA-N
XLogP1.98
TPSA1693.47 Ų
H-Bond Donors46
H-Bond Acceptors68
Rotatable Bonds78
Heavy Atoms329
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004711.67
LogP ≤ 51.98
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 1068

Analyze (3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide with MolForge

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Related Compounds

2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide
CID 167546997
(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane
CID 167689200
N-[(6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-1,4-diazacyclotetradec-6-yl]acetamide
CID 167620918
(2S,5S,14S)-14-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide
CID 155436627
(2S,5S,13S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide
CID 167706622
(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(3-amino-3-oxopropyl)-2,8-dioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;sulfane
CID 167577826
trans-(2S,13S)-13-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,7,14-trioxo-1,4-diazacyclotetradecane-5-carboxamide
CID 167603244
(4Z,10S,13S,16S)-16-acetamido-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-13-(2-methylpropyl)-8,12,15-trioxo-2-oxa-7,11,14-triazabicyclo[16.2.2]docosa-1(20),4,18,21-tetraene-10-carboxamide
CID 167600374
15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
CID 91156289
(3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 88997363
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 88590662
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-amino-2-oxoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
CID 88590596

Frequently Asked Questions

What is the IUPAC name of (3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide?
The IUPAC name of (3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide (CID 167710286) is (3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide.
What is the SMILES notation for (3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide?
The canonical SMILES for (3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide is CC(=O)N[C@H]1CC(=O)CCCCC[C@@H](C(=O)CC(CCC/N=C(\C)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C(C)C)NC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)CC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(N)=O)NC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C)CC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CCC(N)=O)NC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H]([C@H](C)O)NC1=O.CSCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CC(=O)NCCCC[C@@H](C(=O)CC(CCC/N=C(\C)N)C(=O)c2nc3ccccc3s2)NC1=O.
What is the InChIKey of (3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide?
The InChIKey is ZSMZJEHRZZZMKV-FVSCCZOSSA-N. The full InChI is InChI=1S/C34H43N9O7S.C33H46N6O6S.C32H45N7O6S2.C30H42N10O7S.C30H41N9O7S.C29H41N9O7S.C29H40N8O6S/c1-19(44)39-26-18-28(46)37-15-5-4-8-24(41-31(49)25(42-32(26)50)17-20-11-13-21(45)14-12-20)30(48)40-23(9-6-16-38-34(35)36)29(47)33-43-22-7-2-3-10-27(22)51-33;1-19(2)29-32(45)37-24(13-7-5-6-12-23(41)18-26(31(44)39-29)36-21(4)40)27(42)17-22(11-10-16-35-20(3)34)30(43)33-38-25-14-8-9-15-28(25)46-33;1-19(33)34-15-8-9-21(29(43)32-39-23-11-4-5-12-27(23)47-32)17-26(41)22-10-6-7-14-35-28(42)18-25(36-20(2)40)31(45)38-24(13-16-46-3)30(44)37-22;1-16(41)36-21-15-24(43)34-13-5-4-8-19(38-27(46)20(39-28(21)47)11-12-23(31)42)26(45)37-18(9-6-14-35-30(32)33)25(44)29-40-17-7-2-3-10-22(17)48-29;1-16(40)36-21-15-25(43)34-11-5-4-8-18(37-27(45)20(14-24(31)42)38-28(21)46)22(41)13-17(7-6-12-35-30(32)33)26(44)29-39-19-9-2-3-10-23(19)47-29;1-15(39)23-27(45)36-19(9-5-6-12-32-22(41)14-20(26(44)38-23)34-16(2)40)25(43)35-18(10-7-13-33-29(30)31)24(42)28-37-17-8-3-4-11-21(17)46-28;1-16-14-22(39)21(34-17(2)38)15-24(40)32-12-6-5-9-20(36-26(16)42)27(43)35-19(10-7-13-33-29(30)31)25(41)28-37-18-8-3-4-11-23(18)44-28/h2-3,7,10-14,23-26,45H,4-6,8-9,15-18H2,1H3,(H,37,46)(H,39,44)(H,40,48)(H,41,49)(H,42,50)(H4,35,36,38);8-9,14-15,19,22,24,26,29H,5-7,10-13,16-18H2,1-4H3,(H2,34,35)(H,36,40)(H,37,45)(H,39,44);4-5,11-12,21-22,24-25H,6-10,13-18H2,1-3H3,(H2,33,34)(H,35,42)(H,36,40)(H,37,44)(H,38,45);2-3,7,10,18-21H,4-6,8-9,11-15H2,1H3,(H2,31,42)(H,34,43)(H,36,41)(H,37,45)(H,38,46)(H,39,47)(H4,32,33,35);2-3,9-10,17-18,20-21H,4-8,11-15H2,1H3,(H2,31,42)(H,34,43)(H,36,40)(H,37,45)(H,38,46)(H4,32,33,35);3-4,8,11,15,18-20,23,39H,5-7,9-10,12-14H2,1-2H3,(H,32,41)(H,34,40)(H,35,43)(H,36,45)(H,38,44)(H4,30,31,33);3-4,8,11,16,19-21H,5-7,9-10,12-15H2,1-2H3,(H,32,40)(H,34,38)(H,35,43)(H,36,42)(H4,30,31,33)/t23-,24-,25-,26-;22?,24-,26-,29-;21?,22-,24-,25-;18-,19-,20-,21-;17?,18-,20-,21-;15-,18-,19-,20-,23-;16-,19+,20+,21+/m0000001/s1.
What are the key properties of (3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide?
(3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide has a molecular weight of 4711.67 g/mol, XLogP of 1.98, 78 rotatable bonds, 46 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,14S)-6-acetamido-3-(3-amino-3-oxopropyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;2-[(3S,6S,14S)-6-acetamido-14-[(3R)-3-(1,3-benzothiazole-2-carbonyl)-6-(diaminomethylideneamino)hexanoyl]-2,5,8-trioxo-1,4,9-triazacyclotetradec-3-yl]acetamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(1S)-1-hydroxyethyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide;(2S,10S,13R)-10-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-methyl-8,11,14-trioxo-1,7-diazacyclotetradecane-2-carboxamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradec-6-yl]acetamide;N-[(3S,6S,14S)-14-[(3R)-6-(1-aminoethylideneamino)-3-(1,3-benzothiazole-2-carbonyl)hexanoyl]-2,5,8-trioxo-3-propan-2-yl-1,4-diazacyclotetradec-6-yl]acetamide is sourced from PubChem (CID 167710286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).