[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid

C35H52N4O6 — CID 118495769

IUPAC[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid
SMILESCC(C=O)NCCCCCCCCCCC[C@@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N(NC(=O)O)[C@@H](C)C=O
InChIInChI=1S/C35H52N4O6/c1-28(26-40)36-23-17-9-7-5-3-4-6-8-16-22-32(24-30-18-12-10-13-19-30)35(37-33(42)43,25-31-20-14-11-15-21-31)39(29(2)27-41)38-34(44)45/h10-15,18-21,26-29,32,36-38H,3-9,16-17,22-25H2,1-2H3,(H,42,43)(H,44,45)/t28?,29-,32-,35?/m0/s1
InChIKeyPJLCDGRAQCAURA-VOAQVGNZSA-N
MW624.82 g/mol
LogP6.20
Rot. Bonds24

About [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid

[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid (PubChem CID 118495769) has the molecular formula C35H52N4O6 and a molecular weight of 624.82 g/mol. Its IUPAC name is [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid
PubChem CID118495769
Molecular FormulaC35H52N4O6
Molecular Weight624.82 g/mol
Exact Mass624.39
IUPAC Name[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid
SMILESCC(C=O)NCCCCCCCCCCC[C@@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N(NC(=O)O)[C@@H](C)C=O
InChIInChI=1S/C35H52N4O6/c1-28(26-40)36-23-17-9-7-5-3-4-6-8-16-22-32(24-30-18-12-10-13-19-30)35(37-33(42)43,25-31-20-14-11-15-21-31)39(29(2)27-41)38-34(44)45/h10-15,18-21,26-29,32,36-38H,3-9,16-17,22-25H2,1-2H3,(H,42,43)(H,44,45)/t28?,29-,32-,35?/m0/s1
InChIKeyPJLCDGRAQCAURA-VOAQVGNZSA-N
XLogP6.20
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 56.20
H-Bond Donors ≤ 55
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid?
The IUPAC name of [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid (CID 118495769) is [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid is CC(C=O)NCCCCCCCCCCC[C@@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N(NC(=O)O)[C@@H](C)C=O.
What is the InChIKey of [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid?
The InChIKey is PJLCDGRAQCAURA-VOAQVGNZSA-N. The full InChI is InChI=1S/C35H52N4O6/c1-28(26-40)36-23-17-9-7-5-3-4-6-8-16-22-32(24-30-18-12-10-13-19-30)35(37-33(42)43,25-31-20-14-11-15-21-31)39(29(2)27-41)38-34(44)45/h10-15,18-21,26-29,32,36-38H,3-9,16-17,22-25H2,1-2H3,(H,42,43)(H,44,45)/t28?,29-,32-,35?/m0/s1.
What are the key properties of [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid?
[(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid has a molecular weight of 624.82 g/mol, XLogP of 6.20, 24 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-benzyl-2-[(carboxyamino)-[(2S)-1-oxopropan-2-yl]amino]-14-(1-oxopropan-2-ylamino)-1-phenyltetradecan-2-yl]carbamic acid is sourced from PubChem (CID 118495769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).