benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

C23H29ClN4O4 — CID 126712953

IUPACbenzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
SMILESNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCl
InChIInChI=1S/C23H29ClN4O4/c24-28-20(15-17-9-3-1-4-10-17)22(30)27-19(21(25)29)13-7-8-14-26-23(31)32-16-18-11-5-2-6-12-18/h1-6,9-12,19-20,28H,7-8,13-16H2,(H2,25,29)(H,26,31)(H,27,30)/t19-,20-/m0/s1
InChIKeyHJQVZPOBHHDGQT-PMACEKPBSA-N
MW460.96 g/mol
LogP2.41
Rot. Bonds13

About benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 126712953) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
PubChem CID126712953
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Namebenzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
SMILESNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCl
InChIInChI=1S/C23H29ClN4O4/c24-28-20(15-17-9-3-1-4-10-17)22(30)27-19(21(25)29)13-7-8-14-26-23(31)32-16-18-11-5-2-6-12-18/h1-6,9-12,19-20,28H,7-8,13-16H2,(H2,25,29)(H,26,31)(H,27,30)/t19-,20-/m0/s1
InChIKeyHJQVZPOBHHDGQT-PMACEKPBSA-N
XLogP2.41
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 151841402
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-3-oxopropanoic acid
CID 10533746
(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-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
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)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamic acid
CID 154941170

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (CID 126712953) is benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCl.
What is the InChIKey of benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The InChIKey is HJQVZPOBHHDGQT-PMACEKPBSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c24-28-20(15-17-9-3-1-4-10-17)22(30)27-19(21(25)29)13-7-8-14-26-23(31)32-16-18-11-5-2-6-12-18/h1-6,9-12,19-20,28H,7-8,13-16H2,(H2,25,29)(H,26,31)(H,27,30)/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 460.96 g/mol, XLogP of 2.41, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 126712953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).