benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate

C31H36N4O7 — CID 10460790

IUPACbenzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H36N4O7/c36-28(33-23-34-30(38)41-21-25-14-6-2-7-15-25)27(35-31(39)42-22-26-16-8-3-9-17-26)18-10-11-19-32-29(37)40-20-24-12-4-1-5-13-24/h1-9,12-17,27H,10-11,18-23H2,(H,32,37)(H,33,36)(H,34,38)(H,35,39)/t27-/m0/s1
InChIKeyZHBKIMINDPZDRU-MHZLTWQESA-N
MW576.65 g/mol
LogP4.38
Rot. Bonds15

About benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate

benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate (PubChem CID 10460790) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
PubChem CID10460790
Molecular FormulaC31H36N4O7
Molecular Weight576.65 g/mol
Exact Mass576.26
IUPAC Namebenzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H36N4O7/c36-28(33-23-34-30(38)41-21-25-14-6-2-7-15-25)27(35-31(39)42-22-26-16-8-3-9-17-26)18-10-11-19-32-29(37)40-20-24-12-4-1-5-13-24/h1-9,12-17,27H,10-11,18-23H2,(H,32,37)(H,33,36)(H,34,38)(H,35,39)/t27-/m0/s1
InChIKeyZHBKIMINDPZDRU-MHZLTWQESA-N
XLogP4.38
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 54.38
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 87207025

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate?
The IUPAC name of benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate (CID 10460790) is benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate.
What is the SMILES notation for benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate?
The canonical SMILES for benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate is O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCNC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate?
The InChIKey is ZHBKIMINDPZDRU-MHZLTWQESA-N. The full InChI is InChI=1S/C31H36N4O7/c36-28(33-23-34-30(38)41-21-25-14-6-2-7-15-25)27(35-31(39)42-22-26-16-8-3-9-17-26)18-10-11-19-32-29(37)40-20-24-12-4-1-5-13-24/h1-9,12-17,27H,10-11,18-23H2,(H,32,37)(H,33,36)(H,34,38)(H,35,39)/t27-/m0/s1.
What are the key properties of benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate?
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate has a molecular weight of 576.65 g/mol, XLogP of 4.38, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate is sourced from PubChem (CID 10460790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).