benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate

C64H79N9O9 — CID 87971646

IUPACbenzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate
SMILESCN(C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)c1ccc(C(c2ccc(N(C)C(=O)[C@@H](N)CCCCNC(=O)OCc3ccccc3)cc2)c2ccc(N(C)C(=O)[C@@H](N)CCCCNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C64H79N9O9/c1-71(59(74)55(65)25-13-16-40-68-62(77)80-43-46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)72(2)60(75)56(66)26-14-17-41-69-63(78)81-44-47-21-9-5-10-22-47)51-32-38-54(39-33-51)73(3)61(76)57(67)27-15-18-42-70-64(79)82-45-48-23-11-6-12-24-48/h4-12,19-24,28-39,55-58H,13-18,25-27,40-45,65-67H2,1-3H3,(H,68,77)(H,69,78)(H,70,79)/t55-,56-,57-/m0/s1
InChIKeyOVOOKBXZGXTELZ-BSNUEQINSA-N
MW1118.39 g/mol
LogP9.03
Rot. Bonds30

About benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate

benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate (PubChem CID 87971646) has the molecular formula C64H79N9O9 and a molecular weight of 1118.39 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate
PubChem CID87971646
Molecular FormulaC64H79N9O9
Molecular Weight1118.39 g/mol
Exact Mass1117.60
IUPAC Namebenzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate
SMILESCN(C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)c1ccc(C(c2ccc(N(C)C(=O)[C@@H](N)CCCCNC(=O)OCc3ccccc3)cc2)c2ccc(N(C)C(=O)[C@@H](N)CCCCNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C64H79N9O9/c1-71(59(74)55(65)25-13-16-40-68-62(77)80-43-46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)72(2)60(75)56(66)26-14-17-41-69-63(78)81-44-47-21-9-5-10-22-47)51-32-38-54(39-33-51)73(3)61(76)57(67)27-15-18-42-70-64(79)82-45-48-23-11-6-12-24-48/h4-12,19-24,28-39,55-58H,13-18,25-27,40-45,65-67H2,1-3H3,(H,68,77)(H,69,78)(H,70,79)/t55-,56-,57-/m0/s1
InChIKeyOVOOKBXZGXTELZ-BSNUEQINSA-N
XLogP9.03
TPSA253.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001118.39
LogP ≤ 59.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
CID 70053554
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
benzyl N-(6-methylheptyl)carbamate
CID 59918495

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate (CID 87971646) is benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate is CN(C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)c1ccc(C(c2ccc(N(C)C(=O)[C@@H](N)CCCCNC(=O)OCc3ccccc3)cc2)c2ccc(N(C)C(=O)[C@@H](N)CCCCNC(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate?
The InChIKey is OVOOKBXZGXTELZ-BSNUEQINSA-N. The full InChI is InChI=1S/C64H79N9O9/c1-71(59(74)55(65)25-13-16-40-68-62(77)80-43-46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)72(2)60(75)56(66)26-14-17-41-69-63(78)81-44-47-21-9-5-10-22-47)51-32-38-54(39-33-51)73(3)61(76)57(67)27-15-18-42-70-64(79)82-45-48-23-11-6-12-24-48/h4-12,19-24,28-39,55-58H,13-18,25-27,40-45,65-67H2,1-3H3,(H,68,77)(H,69,78)(H,70,79)/t55-,56-,57-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate?
benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate has a molecular weight of 1118.39 g/mol, XLogP of 9.03, 30 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate is sourced from PubChem (CID 87971646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).