(2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide

C56H86ClN11O12 — CID 159165850

IUPAC(2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CN)NC(=O)[C@@H](CC(=O)C[C@H](CN)c2cccc(Cl)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C56H86ClN11O12/c1-31(2)21-46-56(80)66-45(15-19-60)55(79)65-44(14-18-59)50(74)28-42(33(4)70)53(77)63-20-16-36(51(75)64-43(13-17-58)48(72)26-37(52(76)67-46)22-34-9-6-5-7-10-34)25-49(73)47(30-62)68-54(78)41(32(3)69)27-40(71)24-38(29-61)35-11-8-12-39(57)23-35/h5-12,23,31-33,36-38,41-47,69-70H,13-22,24-30,58-62H2,1-4H3,(H,63,77)(H,64,75)(H,65,79)(H,66,80)(H,67,76)(H,68,78)/t32-,33-,36-,37+,38-,41+,42+,43+,44+,45+,46+,47+/m1/s1
InChIKeyKLBGCIKCLATXPG-UQYDUDIXSA-N
MW1140.82 g/mol
LogP-0.93
Rot. Bonds24

About (2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide

(2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide (PubChem CID 159165850) has the molecular formula C56H86ClN11O12 and a molecular weight of 1140.82 g/mol. Its IUPAC name is (2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide.

Molecular Properties

Compound Name(2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide
PubChem CID159165850
Molecular FormulaC56H86ClN11O12
Molecular Weight1140.82 g/mol
Exact Mass1139.61
IUPAC Name(2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CN)NC(=O)[C@@H](CC(=O)C[C@H](CN)c2cccc(Cl)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C56H86ClN11O12/c1-31(2)21-46-56(80)66-45(15-19-60)55(79)65-44(14-18-59)50(74)28-42(33(4)70)53(77)63-20-16-36(51(75)64-43(13-17-58)48(72)26-37(52(76)67-46)22-34-9-6-5-7-10-34)25-49(73)47(30-62)68-54(78)41(32(3)69)27-40(71)24-38(29-61)35-11-8-12-39(57)23-35/h5-12,23,31-33,36-38,41-47,69-70H,13-22,24-30,58-62H2,1-4H3,(H,63,77)(H,64,75)(H,65,79)(H,66,80)(H,67,76)(H,68,78)/t32-,33-,36-,37+,38-,41+,42+,43+,44+,45+,46+,47+/m1/s1
InChIKeyKLBGCIKCLATXPG-UQYDUDIXSA-N
XLogP-0.93
TPSA413.44 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.82
LogP ≤ 5-0.93
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Analyze (2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide with MolForge

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Related Compounds

(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
(2S)-4-[(1S,3R)-3-aminocyclopentyl]-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]-2-(1-hydroxyethyl)-4-oxobutanamide
CID 153227287
(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)-6-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]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-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]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-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-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide
CID 158889476
(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
N-[(2R)-1-amino-3-oxo-4-[(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]butan-2-yl]nonanamide
CID 161491898
(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide
CID 147204109
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
(3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-19-(4-aminobutyl)-5,8-bis(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]-2-oxopentan-3-yl]-3-hydroxydecanamide
CID 160595542
(2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]-3-hydroxybutanamide
CID 157091743
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
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

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide?
The IUPAC name of (2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide (CID 159165850) is (2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide.
What is the SMILES notation for (2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide?
The canonical SMILES for (2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CN)NC(=O)[C@@H](CC(=O)C[C@H](CN)c2cccc(Cl)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.
What is the InChIKey of (2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide?
The InChIKey is KLBGCIKCLATXPG-UQYDUDIXSA-N. The full InChI is InChI=1S/C56H86ClN11O12/c1-31(2)21-46-56(80)66-45(15-19-60)55(79)65-44(14-18-59)50(74)28-42(33(4)70)53(77)63-20-16-36(51(75)64-43(13-17-58)48(72)26-37(52(76)67-46)22-34-9-6-5-7-10-34)25-49(73)47(30-62)68-54(78)41(32(3)69)27-40(71)24-38(29-61)35-11-8-12-39(57)23-35/h5-12,23,31-33,36-38,41-47,69-70H,13-22,24-30,58-62H2,1-4H3,(H,63,77)(H,64,75)(H,65,79)(H,66,80)(H,67,76)(H,68,78)/t32-,33-,36-,37+,38-,41+,42+,43+,44+,45+,46+,47+/m1/s1.
What are the key properties of (2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide?
(2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide has a molecular weight of 1140.82 g/mol, XLogP of -0.93, 24 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(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]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide is sourced from PubChem (CID 159165850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).