benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate

C23H30N4O4 — CID 123583612

IUPACbenzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H30N4O4/c24-19(22(29)27-20(21(25)28)15-17-9-3-1-4-10-17)13-7-8-14-26-23(30)31-16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16,24H2,(H2,25,28)(H,26,30)(H,27,29)
InChIKeyUARPHSBOPCNRLC-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.62
Rot. Bonds12

About benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate

benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate (PubChem CID 123583612) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
PubChem CID123583612
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Namebenzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H30N4O4/c24-19(22(29)27-20(21(25)28)15-17-9-3-1-4-10-17)13-7-8-14-26-23(30)31-16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16,24H2,(H2,25,28)(H,26,30)(H,27,29)
InChIKeyUARPHSBOPCNRLC-UHFFFAOYSA-N
XLogP1.62
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate
CID 163688302
(2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 159407261
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
9H-fluoren-9-ylmethyl N-[(5S)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 102315830

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate (CID 123583612) is benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate is NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate?
The InChIKey is UARPHSBOPCNRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c24-19(22(29)27-20(21(25)28)15-17-9-3-1-4-10-17)13-7-8-14-26-23(30)31-16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16,24H2,(H2,25,28)(H,26,30)(H,27,29).
What are the key properties of benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate?
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate has a molecular weight of 426.52 g/mol, XLogP of 1.62, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 123583612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).