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

C42H56N6O10 — CID 86624503

IUPACbenzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCCC[C@@H](CC(=O)NCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C42H56N6O10/c1-42(2,3)58-41(54)48-35(22-14-24-45-38(51)55-28-31-15-7-4-8-16-31)37(50)44-23-13-21-34(47-40(53)57-30-33-19-11-6-12-20-33)27-36(49)43-25-26-46-39(52)56-29-32-17-9-5-10-18-32/h4-12,15-20,34-35H,13-14,21-30H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t34-,35-/m0/s1
InChIKeyCSUXCUGXBYETBS-PXLJZGITSA-N
MW804.94 g/mol
LogP5.21
Rot. Bonds22

About 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

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 (PubChem CID 86624503) has the molecular formula C42H56N6O10 and a molecular weight of 804.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]carbamate
PubChem CID86624503
Molecular FormulaC42H56N6O10
Molecular Weight804.94 g/mol
Exact Mass804.41
IUPAC Namebenzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCCC[C@@H](CC(=O)NCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C42H56N6O10/c1-42(2,3)58-41(54)48-35(22-14-24-45-38(51)55-28-31-15-7-4-8-16-31)37(50)44-23-13-21-34(47-40(53)57-30-33-19-11-6-12-20-33)27-36(49)43-25-26-46-39(52)56-29-32-17-9-5-10-18-32/h4-12,15-20,34-35H,13-14,21-30H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t34-,35-/m0/s1
InChIKeyCSUXCUGXBYETBS-PXLJZGITSA-N
XLogP5.21
TPSA211.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.94
LogP ≤ 55.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 N-[(2S)-1-[[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 131727168
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate
CID 175080930
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate
CID 131722052
benzyl N-[(4R)-5-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 131722030
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCCC[C@@H](CC(=O)NCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is CSUXCUGXBYETBS-PXLJZGITSA-N. The full InChI is InChI=1S/C42H56N6O10/c1-42(2,3)58-41(54)48-35(22-14-24-45-38(51)55-28-31-15-7-4-8-16-31)37(50)44-23-13-21-34(47-40(53)57-30-33-19-11-6-12-20-33)27-36(49)43-25-26-46-39(52)56-29-32-17-9-5-10-18-32/h4-12,15-20,34-35H,13-14,21-30H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 804.94 g/mol, XLogP of 5.21, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86624503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).