[(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid

C36H54N4O6 — CID 87388792

IUPAC[(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid
SMILESO=CC(Cc1ccccc1)NCCCCCCCCCCCCCCCC(NC(=O)O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)O
InChIInChI=1S/C36H54N4O6/c41-28-31(26-29-20-14-12-15-21-29)37-25-19-11-9-7-5-3-1-2-4-6-8-10-18-24-33(39-35(43)44)38-32(34(42)40-36(45)46)27-30-22-16-13-17-23-30/h12-17,20-23,28,31-33,37-39H,1-11,18-19,24-27H2,(H,40,42)(H,43,44)(H,45,46)/t31?,32-,33?/m0/s1
InChIKeyNWRJTHQPFNACLL-OMYKBPHGSA-N
MW638.85 g/mol
LogP6.44
Rot. Bonds26

About [(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid

[(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid (PubChem CID 87388792) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is [(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid
PubChem CID87388792
Molecular FormulaC36H54N4O6
Molecular Weight638.85 g/mol
Exact Mass638.40
IUPAC Name[(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid
SMILESO=CC(Cc1ccccc1)NCCCCCCCCCCCCCCCC(NC(=O)O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)O
InChIInChI=1S/C36H54N4O6/c41-28-31(26-29-20-14-12-15-21-29)37-25-19-11-9-7-5-3-1-2-4-6-8-10-18-24-33(39-35(43)44)38-32(34(42)40-36(45)46)27-30-22-16-13-17-23-30/h12-17,20-23,28,31-33,37-39H,1-11,18-19,24-27H2,(H,40,42)(H,43,44)(H,45,46)/t31?,32-,33?/m0/s1
InChIKeyNWRJTHQPFNACLL-OMYKBPHGSA-N
XLogP6.44
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 56.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid with MolForge

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Related Compounds

[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxo-3-phenylpropan-2-yl]amino]-6-[(1-oxo-3-phenylpropan-2-yl)amino]-1-phenylhexan-2-yl]carbamic acid
CID 87388739
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
[(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid
CID 87389038
[(2S)-2-[[1-(carboxyamino)-6-(1-oxopropan-2-ylamino)hexyl]amino]propanoyl]carbamic acid
CID 87388641
[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid
CID 87387345
tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 5487606
3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522393
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
2-(ethylamino)-3-phenylpropanal
CID 3325220
1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea
CID 145175412
sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522392

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid?
The IUPAC name of [(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid (CID 87388792) is [(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid?
The canonical SMILES for [(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid is O=CC(Cc1ccccc1)NCCCCCCCCCCCCCCCC(NC(=O)O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)O.
What is the InChIKey of [(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid?
The InChIKey is NWRJTHQPFNACLL-OMYKBPHGSA-N. The full InChI is InChI=1S/C36H54N4O6/c41-28-31(26-29-20-14-12-15-21-29)37-25-19-11-9-7-5-3-1-2-4-6-8-10-18-24-33(39-35(43)44)38-32(34(42)40-36(45)46)27-30-22-16-13-17-23-30/h12-17,20-23,28,31-33,37-39H,1-11,18-19,24-27H2,(H,40,42)(H,43,44)(H,45,46)/t31?,32-,33?/m0/s1.
What are the key properties of [(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid?
[(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid has a molecular weight of 638.85 g/mol, XLogP of 6.44, 26 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid is sourced from PubChem (CID 87388792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).