[3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate

C180H301N39O45 — CID 158673204

IUPAC[3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CCN)NC(=O)C(CC(=O)[C@H](CCN)NC(=O)CCC(=O)OC2CCCCC2)C(C)O)CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC1=O.CCC(C)OC(=O)C(C)(C)CC(=O)N[C@@H](CCN)C(=O)CC(C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)C(C)O.CCCC(C)(C)C(=O)OCCC(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)C(C)O
InChIInChI=1S/C60H99N13O15.2C60H101N13O15/c1-34(2)29-46-58(85)69-44(20-26-64)48(76)31-38(17-23-61)55(82)73-53(36(4)75)60(87)66-28-22-39(54(81)70-45(21-27-65)57(84)72-47(59(86)71-46)30-37-11-7-5-8-12-37)32-49(77)43(19-25-63)68-56(83)41(35(3)74)33-50(78)42(18-24-62)67-51(79)15-16-52(80)88-40-13-9-6-10-14-40;1-9-34(4)88-59(87)60(7,8)32-50(79)67-41(16-22-62)49(78)31-40(35(5)74)54(82)68-42(17-23-63)48(77)30-39-20-26-66-58(86)51(36(6)75)73-53(81)38(15-21-61)29-47(76)43(18-24-64)69-56(84)45(27-33(2)3)71-57(85)46(28-37-13-11-10-12-14-37)72-55(83)44(19-25-65)70-52(39)80;1-8-21-60(6,7)59(87)88-28-20-50(79)67-41(15-23-62)49(78)33-40(35(4)74)54(82)68-42(16-24-63)48(77)32-39-19-27-66-58(86)51(36(5)75)73-53(81)38(14-22-61)31-47(76)43(17-25-64)69-56(84)45(29-34(2)3)71-57(85)46(30-37-12-10-9-11-13-37)72-55(83)44(18-26-65)70-52(39)80/h5,7-8,11-12,34-36,38-47,53,74-75H,6,9-10,13-33,61-65H2,1-4H3,(H,66,87)(H,67,79)(H,68,83)(H,69,85)(H,70,81)(H,71,86)(H,72,84)(H,73,82);10-14,33-36,38-46,51,74-75H,9,15-32,61-65H2,1-8H3,(H,66,86)(H,67,79)(H,68,82)(H,69,84)(H,70,80)(H,71,85)(H,72,83)(H,73,81);9-13,34-36,38-46,51,74-75H,8,14-33,61-65H2,1-7H3,(H,66,86)(H,67,79)(H,68,82)(H,69,84)(H,70,80)(H,71,85)(H,72,83)(H,73,81)/t35?,36?,38-,39-,41?,42+,43+,44+,45+,46+,47-,53+;34?,35?,36?,38-,39-,40?,41+,42+,43+,44+,45+,46-,51+;35?,36?,38-,39-,40+,41+,42+,43+,44+,45+,46-,51+/m111/s1
InChIKeyIEEWOUFPNNMYNF-OFIONJGESA-N
MW3731.62 g/mol
LogP-8.56
Rot. Bonds90

About [3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate

[3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate (PubChem CID 158673204) has the molecular formula C180H301N39O45 and a molecular weight of 3731.62 g/mol. Its IUPAC name is [3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name[3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate
PubChem CID158673204
Molecular FormulaC180H301N39O45
Molecular Weight3731.62 g/mol
Exact Mass3729.25
IUPAC Name[3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CCN)NC(=O)C(CC(=O)[C@H](CCN)NC(=O)CCC(=O)OC2CCCCC2)C(C)O)CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC1=O.CCC(C)OC(=O)C(C)(C)CC(=O)N[C@@H](CCN)C(=O)CC(C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)C(C)O.CCCC(C)(C)C(=O)OCCC(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)C(C)O
InChIInChI=1S/C60H99N13O15.2C60H101N13O15/c1-34(2)29-46-58(85)69-44(20-26-64)48(76)31-38(17-23-61)55(82)73-53(36(4)75)60(87)66-28-22-39(54(81)70-45(21-27-65)57(84)72-47(59(86)71-46)30-37-11-7-5-8-12-37)32-49(77)43(19-25-63)68-56(83)41(35(3)74)33-50(78)42(18-24-62)67-51(79)15-16-52(80)88-40-13-9-6-10-14-40;1-9-34(4)88-59(87)60(7,8)32-50(79)67-41(16-22-62)49(78)31-40(35(5)74)54(82)68-42(17-23-63)48(77)30-39-20-26-66-58(86)51(36(6)75)73-53(81)38(15-21-61)29-47(76)43(18-24-64)69-56(84)45(27-33(2)3)71-57(85)46(28-37-13-11-10-12-14-37)72-55(83)44(19-25-65)70-52(39)80;1-8-21-60(6,7)59(87)88-28-20-50(79)67-41(15-23-62)49(78)33-40(35(4)74)54(82)68-42(16-24-63)48(77)32-39-19-27-66-58(86)51(36(5)75)73-53(81)38(14-22-61)31-47(76)43(17-25-64)69-56(84)45(29-34(2)3)71-57(85)46(30-37-12-10-9-11-13-37)72-55(83)44(18-26-65)70-52(39)80/h5,7-8,11-12,34-36,38-47,53,74-75H,6,9-10,13-33,61-65H2,1-4H3,(H,66,87)(H,67,79)(H,68,83)(H,69,85)(H,70,81)(H,71,86)(H,72,84)(H,73,82);10-14,33-36,38-46,51,74-75H,9,15-32,61-65H2,1-8H3,(H,66,86)(H,67,79)(H,68,82)(H,69,84)(H,70,80)(H,71,85)(H,72,83)(H,73,81);9-13,34-36,38-46,51,74-75H,8,14-33,61-65H2,1-7H3,(H,66,86)(H,67,79)(H,68,82)(H,69,84)(H,70,80)(H,71,85)(H,72,83)(H,73,81)/t35?,36?,38-,39-,41?,42+,43+,44+,45+,46+,47-,53+;34?,35?,36?,38-,39-,40?,41+,42+,43+,44+,45+,46-,51+;35?,36?,38-,39-,40+,41+,42+,43+,44+,45+,46-,51+/m111/s1
InChIKeyIEEWOUFPNNMYNF-OFIONJGESA-N
XLogP-8.56
TPSA1442.61 Ų
H-Bond Donors45
H-Bond Acceptors60
Rotatable Bonds90
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003731.62
LogP ≤ 5-8.56
H-Bond Donors ≤ 545
H-Bond Acceptors ≤ 1060

Analyze [3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

butan-2-yl 4-[[(3S,6S)-6-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate
CID 158611924
butyl 4-[[(3S,6S)-6-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate
CID 158439393
[3-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate
CID 130456037
(2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide
CID 167600215
tert-butyl N-[(3S)-3-[[(2S,5S)-5-amino-2-(1-hydroxyethyl)-4-oxoheptanoyl]amino]-5-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-4-oxopentyl]carbamate
CID 159889068
(2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide
CID 158756999
(2S,5S)-5-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-cyclohexyl-2-(1-hydroxyethyl)-4-oxopentanamide
CID 147907818
N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]decanamide
CID 157415834
butyl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1S)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoate
CID 130456010
N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide
CID 161117331
[(2S)-4-amino-1-[[(2S)-1-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] acetate;[(2S)-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] acetate;[(3S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-3-yl] acetate
CID 159469745
(2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide
CID 147696206

Frequently Asked Questions

What is the IUPAC name of [3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate?
The IUPAC name of [3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate (CID 158673204) is [3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for [3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for [3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CCN)NC(=O)C(CC(=O)[C@H](CCN)NC(=O)CCC(=O)OC2CCCCC2)C(C)O)CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC1=O.CCC(C)OC(=O)C(C)(C)CC(=O)N[C@@H](CCN)C(=O)CC(C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)C(C)O.CCCC(C)(C)C(=O)OCCC(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)C(C)O.
What is the InChIKey of [3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate?
The InChIKey is IEEWOUFPNNMYNF-OFIONJGESA-N. The full InChI is InChI=1S/C60H99N13O15.2C60H101N13O15/c1-34(2)29-46-58(85)69-44(20-26-64)48(76)31-38(17-23-61)55(82)73-53(36(4)75)60(87)66-28-22-39(54(81)70-45(21-27-65)57(84)72-47(59(86)71-46)30-37-11-7-5-8-12-37)32-49(77)43(19-25-63)68-56(83)41(35(3)74)33-50(78)42(18-24-62)67-51(79)15-16-52(80)88-40-13-9-6-10-14-40;1-9-34(4)88-59(87)60(7,8)32-50(79)67-41(16-22-62)49(78)31-40(35(5)74)54(82)68-42(17-23-63)48(77)30-39-20-26-66-58(86)51(36(6)75)73-53(81)38(15-21-61)29-47(76)43(18-24-64)69-56(84)45(27-33(2)3)71-57(85)46(28-37-13-11-10-12-14-37)72-55(83)44(19-25-65)70-52(39)80;1-8-21-60(6,7)59(87)88-28-20-50(79)67-41(15-23-62)49(78)33-40(35(4)74)54(82)68-42(16-24-63)48(77)32-39-19-27-66-58(86)51(36(5)75)73-53(81)38(14-22-61)31-47(76)43(17-25-64)69-56(84)45(29-34(2)3)71-57(85)46(30-37-12-10-9-11-13-37)72-55(83)44(18-26-65)70-52(39)80/h5,7-8,11-12,34-36,38-47,53,74-75H,6,9-10,13-33,61-65H2,1-4H3,(H,66,87)(H,67,79)(H,68,83)(H,69,85)(H,70,81)(H,71,86)(H,72,84)(H,73,82);10-14,33-36,38-46,51,74-75H,9,15-32,61-65H2,1-8H3,(H,66,86)(H,67,79)(H,68,82)(H,69,84)(H,70,80)(H,71,85)(H,72,83)(H,73,81);9-13,34-36,38-46,51,74-75H,8,14-33,61-65H2,1-7H3,(H,66,86)(H,67,79)(H,68,82)(H,69,84)(H,70,80)(H,71,85)(H,72,83)(H,73,81)/t35?,36?,38-,39-,41?,42+,43+,44+,45+,46+,47-,53+;34?,35?,36?,38-,39-,40?,41+,42+,43+,44+,45+,46-,51+;35?,36?,38-,39-,40+,41+,42+,43+,44+,45+,46-,51+/m111/s1.
What are the key properties of [3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate?
[3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate has a molecular weight of 3731.62 g/mol, XLogP of -8.56, 90 rotatable bonds, 45 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-3-oxopropyl] 2,2-dimethylpentanoate;butan-2-yl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate;cyclohexyl 4-[[(3S,6S)-1-amino-6-[[(3S)-5-amino-2-oxo-1-[(3S,6R,9S,12R,17S,20R,23S)-9,20,23-tris(2-aminoethyl)-6-benzyl-17-(1-hydroxyethyl)-3-(2-methylpropyl)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]pentan-3-yl]carbamoyl]-7-hydroxy-4-oxooctan-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 158673204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).