[(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid

C37H48N6O8 — CID 66879937

IUPAC[(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid
SMILESN[C@@H](CCCN(Cc1ccccc1)C(=O)O)C(=O)NCCC[C@@H](CC(=O)NCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H48N6O8/c38-32(19-11-23-43(37(48)49)25-28-12-4-1-5-13-28)34(45)40-20-10-18-31(42-36(47)51-27-30-16-8-3-9-17-30)24-33(44)39-21-22-41-35(46)50-26-29-14-6-2-7-15-29/h1-9,12-17,31-32H,10-11,18-27,38H2,(H,39,44)(H,40,45)(H,41,46)(H,42,47)(H,48,49)/t31-,32-/m0/s1
InChIKeyRBNDMDUTYJEFOO-ACHIHNKUSA-N
MW704.83 g/mol
LogP3.90
Rot. Bonds21

About [(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid

[(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid (PubChem CID 66879937) has the molecular formula C37H48N6O8 and a molecular weight of 704.83 g/mol. Its IUPAC name is [(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid.

Molecular Properties

Compound Name[(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid
PubChem CID66879937
Molecular FormulaC37H48N6O8
Molecular Weight704.83 g/mol
Exact Mass704.35
IUPAC Name[(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid
SMILESN[C@@H](CCCN(Cc1ccccc1)C(=O)O)C(=O)NCCC[C@@H](CC(=O)NCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H48N6O8/c38-32(19-11-23-43(37(48)49)25-28-12-4-1-5-13-28)34(45)40-20-10-18-31(42-36(47)51-27-30-16-8-3-9-17-30)24-33(44)39-21-22-41-35(46)50-26-29-14-6-2-7-15-29/h1-9,12-17,31-32H,10-11,18-27,38H2,(H,39,44)(H,40,45)(H,41,46)(H,42,47)(H,48,49)/t31-,32-/m0/s1
InChIKeyRBNDMDUTYJEFOO-ACHIHNKUSA-N
XLogP3.90
TPSA201.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 53.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]carbamate
CID 86624503
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
CID 11418942
benzyl N-[(3S)-1-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
CID 86625285
benzyl N-[(4S)-6-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 86624517
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid?
The IUPAC name of [(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid (CID 66879937) is [(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid.
What is the SMILES notation for [(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid?
The canonical SMILES for [(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid is N[C@@H](CCCN(Cc1ccccc1)C(=O)O)C(=O)NCCC[C@@H](CC(=O)NCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid?
The InChIKey is RBNDMDUTYJEFOO-ACHIHNKUSA-N. The full InChI is InChI=1S/C37H48N6O8/c38-32(19-11-23-43(37(48)49)25-28-12-4-1-5-13-28)34(45)40-20-10-18-31(42-36(47)51-27-30-16-8-3-9-17-30)24-33(44)39-21-22-41-35(46)50-26-29-14-6-2-7-15-29/h1-9,12-17,31-32H,10-11,18-27,38H2,(H,39,44)(H,40,45)(H,41,46)(H,42,47)(H,48,49)/t31-,32-/m0/s1.
What are the key properties of [(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid?
[(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid has a molecular weight of 704.83 g/mol, XLogP of 3.90, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]-benzylcarbamic acid is sourced from PubChem (CID 66879937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).