(2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate

C24H30ClN3O4 — CID 158122424

IUPAC(2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate
SMILESNC(=O)C(CC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1Cl)Cc1ccccc1
InChIInChI=1S/C24H30ClN3O4/c25-20-11-5-4-10-18(20)16-32-24(31)28-13-7-6-12-21(26)22(29)15-19(23(27)30)14-17-8-2-1-3-9-17/h1-5,8-11,19,21H,6-7,12-16,26H2,(H2,27,30)(H,28,31)/t19?,21-/m0/s1
InChIKeyVZYRCRZFGJAULM-QWAKEFERSA-N
MW459.97 g/mol
LogP3.37
Rot. Bonds13

About (2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate

(2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate (PubChem CID 158122424) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate
PubChem CID158122424
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name(2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate
SMILESNC(=O)C(CC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1Cl)Cc1ccccc1
InChIInChI=1S/C24H30ClN3O4/c25-20-11-5-4-10-18(20)16-32-24(31)28-13-7-6-12-21(26)22(29)15-19(23(27)30)14-17-8-2-1-3-9-17/h1-5,8-11,19,21H,6-7,12-16,26H2,(H2,27,30)(H,28,31)/t19?,21-/m0/s1
InChIKeyVZYRCRZFGJAULM-QWAKEFERSA-N
XLogP3.37
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;tert-butyl (3R)-4-[[(2S)-1-amino-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-benzyl-4-oxobutanoate;(2-chlorophenyl)methyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate
CID 157381996
methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride
CID 46243155
tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate
CID 157254898
benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate
CID 163688302
(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 123879259
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid
CID 157083608
5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid
CID 146157203
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate (CID 158122424) is (2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate is NC(=O)C(CC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1Cl)Cc1ccccc1.
What is the InChIKey of (2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate?
The InChIKey is VZYRCRZFGJAULM-QWAKEFERSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c25-20-11-5-4-10-18(20)16-32-24(31)28-13-7-6-12-21(26)22(29)15-19(23(27)30)14-17-8-2-1-3-9-17/h1-5,8-11,19,21H,6-7,12-16,26H2,(H2,27,30)(H,28,31)/t19?,21-/m0/s1.
What are the key properties of (2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate?
(2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate has a molecular weight of 459.97 g/mol, XLogP of 3.37, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate is sourced from PubChem (CID 158122424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).