tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one

C266H330N10O49S6 — CID 158393068

IUPACtert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one
SMILESCC(=O)[C@@H](C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@@H](C)Cc1ccccc1.CC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)N[C@H](C)CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)CC(=O)OC(C)(C)C.CC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC[C@H](C)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CC(C)(C)OCC(=O)C(C)(C)C.CO.O=CO[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)N[C@H](CO)CCC(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](S)C(=O)O)C(=O)O
InChIInChI=1S/C70H94N4O14S.C52H63NO8S.C42H47NO5S.C34H34O2S.C33H44N4O16S.C24H24OS.C10H20O2.CH4O/c1-46(35-40-60(79)85-66(3,4)5)71-65(84)74-56(64(83)88-69(12,13)14)38-39-59(78)72-55(63(82)87-68(9,10)11)37-36-54(76)42-49(44-61(80)86-67(6,7)8)62(81)73-57(41-48-27-19-15-20-28-48)58(77)43-50(47(2)75)45-89-70(51-29-21-16-22-30-51,52-31-23-17-24-32-52)53-33-25-18-26-34-53;1-36(49(59)61-51(6,7)8)29-30-44(55)32-39(34-47(57)60-50(3,4)5)48(58)53-45(31-38-21-13-9-14-22-38)46(56)33-40(37(2)54)35-62-52(41-23-15-10-16-24-41,42-25-17-11-18-26-42)43-27-19-12-20-28-43;1-30(26-39(46)48-41(3,4)5)40(47)43-37(27-32-18-10-6-11-19-32)38(45)28-33(31(2)44)29-49-42(34-20-12-7-13-21-34,35-22-14-8-15-23-35)36-24-16-9-17-25-36;1-26(23-28-15-7-3-8-16-28)33(36)24-29(27(2)35)25-37-34(30-17-9-4-10-18-30,31-19-11-5-12-20-31)32-21-13-6-14-22-32;38-16-20(34-26(42)9-8-22(31(48)49)36-33(52)37-27(53-17-39)10-11-28(43)44)6-7-21(40)13-19(14-29(45)46)30(47)35-23(12-18-4-2-1-3-5-18)24(41)15-25(54)32(50)51;1-19(20(2)25)18-26-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-9(2,3)8(11)7-12-10(4,5)6;1-2/h15-34,46,49-50,55-57H,35-45H2,1-14H3,(H,72,78)(H,73,81)(H2,71,74,84);9-28,36,39-40,45H,29-35H2,1-8H3,(H,53,58);6-25,30,33,37H,26-29H2,1-5H3,(H,43,47);3-22,26,29H,23-25H2,1-2H3;1-5,17,19-20,22-23,25,27,38,54H,6-16H2,(H,34,42)(H,35,47)(H,43,44)(H,45,46)(H,48,49)(H,50,51)(H2,36,37,52);3-17,19H,18H2,1-2H3;7H2,1-6H3;2H,1H3/t46-,49?,50+,55+,56+,57+;36-,39-,40-,45-;30-,33-,37-;26-,29-;19-,20-,22-,23-,25+,27+;19-;;/m100000../s1
InChIKeyGXFBDWHQDMQFCQ-DHOMOGDNSA-N
MW4643.99 g/mol
LogP43.43
Rot. Bonds119

About tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one

tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one (PubChem CID 158393068) has the molecular formula C266H330N10O49S6 and a molecular weight of 4643.99 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one
PubChem CID158393068
Molecular FormulaC266H330N10O49S6
Molecular Weight4643.99 g/mol
Exact Mass4640.20
IUPAC Nametert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one
SMILESCC(=O)[C@@H](C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@@H](C)Cc1ccccc1.CC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)N[C@H](C)CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)CC(=O)OC(C)(C)C.CC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC[C@H](C)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CC(C)(C)OCC(=O)C(C)(C)C.CO.O=CO[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)N[C@H](CO)CCC(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](S)C(=O)O)C(=O)O
InChIInChI=1S/C70H94N4O14S.C52H63NO8S.C42H47NO5S.C34H34O2S.C33H44N4O16S.C24H24OS.C10H20O2.CH4O/c1-46(35-40-60(79)85-66(3,4)5)71-65(84)74-56(64(83)88-69(12,13)14)38-39-59(78)72-55(63(82)87-68(9,10)11)37-36-54(76)42-49(44-61(80)86-67(6,7)8)62(81)73-57(41-48-27-19-15-20-28-48)58(77)43-50(47(2)75)45-89-70(51-29-21-16-22-30-51,52-31-23-17-24-32-52)53-33-25-18-26-34-53;1-36(49(59)61-51(6,7)8)29-30-44(55)32-39(34-47(57)60-50(3,4)5)48(58)53-45(31-38-21-13-9-14-22-38)46(56)33-40(37(2)54)35-62-52(41-23-15-10-16-24-41,42-25-17-11-18-26-42)43-27-19-12-20-28-43;1-30(26-39(46)48-41(3,4)5)40(47)43-37(27-32-18-10-6-11-19-32)38(45)28-33(31(2)44)29-49-42(34-20-12-7-13-21-34,35-22-14-8-15-23-35)36-24-16-9-17-25-36;1-26(23-28-15-7-3-8-16-28)33(36)24-29(27(2)35)25-37-34(30-17-9-4-10-18-30,31-19-11-5-12-20-31)32-21-13-6-14-22-32;38-16-20(34-26(42)9-8-22(31(48)49)36-33(52)37-27(53-17-39)10-11-28(43)44)6-7-21(40)13-19(14-29(45)46)30(47)35-23(12-18-4-2-1-3-5-18)24(41)15-25(54)32(50)51;1-19(20(2)25)18-26-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-9(2,3)8(11)7-12-10(4,5)6;1-2/h15-34,46,49-50,55-57H,35-45H2,1-14H3,(H,72,78)(H,73,81)(H2,71,74,84);9-28,36,39-40,45H,29-35H2,1-8H3,(H,53,58);6-25,30,33,37H,26-29H2,1-5H3,(H,43,47);3-22,26,29H,23-25H2,1-2H3;1-5,17,19-20,22-23,25,27,38,54H,6-16H2,(H,34,42)(H,35,47)(H,43,44)(H,45,46)(H,48,49)(H,50,51)(H2,36,37,52);3-17,19H,18H2,1-2H3;7H2,1-6H3;2H,1H3/t46-,49?,50+,55+,56+,57+;36-,39-,40-,45-;30-,33-,37-;26-,29-;19-,20-,22-,23-,25+,27+;19-;;/m100000../s1
InChIKeyGXFBDWHQDMQFCQ-DHOMOGDNSA-N
XLogP43.43
TPSA905.13 Ų
H-Bond Donors17
H-Bond Acceptors51
Rotatable Bonds119
Heavy Atoms331
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004643.99
LogP ≤ 543.43
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1051

Analyze tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-10-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-7-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-3-[[(2R)-1-oxo-1-[(4-propylphenyl)methoxy]-3-tritylsulfanylpropan-2-yl]carbamoyl]-11-phenylundecanoate;tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxooctanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
CID 157222119
(2R,5S)-5-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-(tritylsulfanylmethyl)heptanoic acid
CID 163458890
(2S)-10-[[(2S,5R)-5-[[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]methyl]-3-oxo-1,6-diphenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,10-dioxodecanoic acid
CID 158035324
(4R)-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-4-[[(4R)-4-[[(2R)-pentan-2-yl]carbamoylamino]pentanoyl]amino]pentanamide
CID 59222860
(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
CID 59625101
tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
CID 158700272
ditert-butyl (2S)-2-[[(2S)-5-[[(10R)-11-[[(2S)-6-[[(2R)-6-azido-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxohexanoyl]amino]-3-oxo-1-phenylhexan-2-yl]amino]-10-benzyl-8,11-dioxoundecyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
CID 157163408
(2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 164990926
2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 155235911
2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide
CID 157172716
(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
CID 59625110
tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
CID 160820565

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one?
The IUPAC name of tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one (CID 158393068) is tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one.
What is the SMILES notation for tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one?
The canonical SMILES for tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one is CC(=O)[C@@H](C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@@H](C)Cc1ccccc1.CC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)N[C@H](C)CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)CC(=O)OC(C)(C)C.CC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC[C@H](C)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CC(C)(C)OCC(=O)C(C)(C)C.CO.O=CO[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)N[C@H](CO)CCC(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](S)C(=O)O)C(=O)O.
What is the InChIKey of tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one?
The InChIKey is GXFBDWHQDMQFCQ-DHOMOGDNSA-N. The full InChI is InChI=1S/C70H94N4O14S.C52H63NO8S.C42H47NO5S.C34H34O2S.C33H44N4O16S.C24H24OS.C10H20O2.CH4O/c1-46(35-40-60(79)85-66(3,4)5)71-65(84)74-56(64(83)88-69(12,13)14)38-39-59(78)72-55(63(82)87-68(9,10)11)37-36-54(76)42-49(44-61(80)86-67(6,7)8)62(81)73-57(41-48-27-19-15-20-28-48)58(77)43-50(47(2)75)45-89-70(51-29-21-16-22-30-51,52-31-23-17-24-32-52)53-33-25-18-26-34-53;1-36(49(59)61-51(6,7)8)29-30-44(55)32-39(34-47(57)60-50(3,4)5)48(58)53-45(31-38-21-13-9-14-22-38)46(56)33-40(37(2)54)35-62-52(41-23-15-10-16-24-41,42-25-17-11-18-26-42)43-27-19-12-20-28-43;1-30(26-39(46)48-41(3,4)5)40(47)43-37(27-32-18-10-6-11-19-32)38(45)28-33(31(2)44)29-49-42(34-20-12-7-13-21-34,35-22-14-8-15-23-35)36-24-16-9-17-25-36;1-26(23-28-15-7-3-8-16-28)33(36)24-29(27(2)35)25-37-34(30-17-9-4-10-18-30,31-19-11-5-12-20-31)32-21-13-6-14-22-32;38-16-20(34-26(42)9-8-22(31(48)49)36-33(52)37-27(53-17-39)10-11-28(43)44)6-7-21(40)13-19(14-29(45)46)30(47)35-23(12-18-4-2-1-3-5-18)24(41)15-25(54)32(50)51;1-19(20(2)25)18-26-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-9(2,3)8(11)7-12-10(4,5)6;1-2/h15-34,46,49-50,55-57H,35-45H2,1-14H3,(H,72,78)(H,73,81)(H2,71,74,84);9-28,36,39-40,45H,29-35H2,1-8H3,(H,53,58);6-25,30,33,37H,26-29H2,1-5H3,(H,43,47);3-22,26,29H,23-25H2,1-2H3;1-5,17,19-20,22-23,25,27,38,54H,6-16H2,(H,34,42)(H,35,47)(H,43,44)(H,45,46)(H,48,49)(H,50,51)(H2,36,37,52);3-17,19H,18H2,1-2H3;7H2,1-6H3;2H,1H3/t46-,49?,50+,55+,56+,57+;36-,39-,40-,45-;30-,33-,37-;26-,29-;19-,20-,22-,23-,25+,27+;19-;;/m100000../s1.
What are the key properties of tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one?
tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one has a molecular weight of 4643.99 g/mol, XLogP of 43.43, 119 rotatable bonds, 17 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]amino]-3-methyl-4-oxobutanoate;(3S,8S)-8-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-3-[[(2S,5R)-5-carboxy-3-oxo-1-phenyl-5-sulfanylpentan-2-yl]carbamoyl]-9-hydroxy-5-oxononanoic acid;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-methyl-5-oxononanedioate;ditert-butyl (2S,7S)-7-[[(2S,5R)-3,6-dioxo-1-phenyl-5-(tritylsulfanylmethyl)heptan-2-yl]carbamoyl]-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoylamino]-5-oxopentanoyl]amino]-5-oxononanedioate;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-one;methanol;(3R,6S)-6-methyl-7-phenyl-3-(tritylsulfanylmethyl)heptane-2,5-dione;(3R)-3-methyl-4-tritylsulfanylbutan-2-one is sourced from PubChem (CID 158393068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).