benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate

C25H40N4O7 — CID 86624495

IUPACbenzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@@H](CNC(=O)CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H40N4O7/c1-24(2,3)35-22(32)26-14-10-13-19(29-23(33)36-25(4,5)6)15-27-20(30)16-28-21(31)34-17-18-11-8-7-9-12-18/h7-9,11-12,19H,10,13-17H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)(H,29,33)/t19-/m0/s1
InChIKeyIBPDNLBNFPHCRS-IBGZPJMESA-N
MW508.62 g/mol
LogP3.23
Rot. Bonds11

About benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate (PubChem CID 86624495) has the molecular formula C25H40N4O7 and a molecular weight of 508.62 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate
PubChem CID86624495
Molecular FormulaC25H40N4O7
Molecular Weight508.62 g/mol
Exact Mass508.29
IUPAC Namebenzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@@H](CNC(=O)CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H40N4O7/c1-24(2,3)35-22(32)26-14-10-13-19(29-23(33)36-25(4,5)6)15-27-20(30)16-28-21(31)34-17-18-11-8-7-9-12-18/h7-9,11-12,19H,10,13-17H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)(H,29,33)/t19-/m0/s1
InChIKeyIBPDNLBNFPHCRS-IBGZPJMESA-N
XLogP3.23
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241
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
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-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
benzyl N-[(2S)-1-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 135063763
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate
CID 163992812

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate (CID 86624495) is benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCCC[C@@H](CNC(=O)CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate?
The InChIKey is IBPDNLBNFPHCRS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H40N4O7/c1-24(2,3)35-22(32)26-14-10-13-19(29-23(33)36-25(4,5)6)15-27-20(30)16-28-21(31)34-17-18-11-8-7-9-12-18/h7-9,11-12,19H,10,13-17H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)(H,29,33)/t19-/m0/s1.
What are the key properties of benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 3.23, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 86624495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).