[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid

C32H46N4O6 — CID 87387345

IUPAC[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid
SMILESCC(C=O)NCCCCCCCC[C@@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C32H46N4O6/c1-24(23-37)33-20-14-6-4-3-5-13-19-28(21-26-15-9-7-10-16-26)32(36-31(41)42,22-27-17-11-8-12-18-27)35-25(2)29(38)34-30(39)40/h7-12,15-18,23-25,28,33,35-36H,3-6,13-14,19-22H2,1-2H3,(H,34,38)(H,39,40)(H,41,42)/t24?,25-,28-,32?/m0/s1
InChIKeyXLQZXUHBDONFSL-BMAFGOHASA-N
MW582.74 g/mol
LogP4.73
Rot. Bonds20

About [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid

[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid (PubChem CID 87387345) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid
PubChem CID87387345
Molecular FormulaC32H46N4O6
Molecular Weight582.74 g/mol
Exact Mass582.34
IUPAC Name[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid
SMILESCC(C=O)NCCCCCCCC[C@@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C32H46N4O6/c1-24(23-37)33-20-14-6-4-3-5-13-19-28(21-26-15-9-7-10-16-26)32(36-31(41)42,22-27-17-11-8-12-18-27)35-25(2)29(38)34-30(39)40/h7-12,15-18,23-25,28,33,35-36H,3-6,13-14,19-22H2,1-2H3,(H,34,38)(H,39,40)(H,41,42)/t24?,25-,28-,32?/m0/s1
InChIKeyXLQZXUHBDONFSL-BMAFGOHASA-N
XLogP4.73
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 54.73
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid?
The IUPAC name of [(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) is [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid is CC(C=O)NCCCCCCCC[C@@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O.
What is the InChIKey of [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid?
The InChIKey is XLQZXUHBDONFSL-BMAFGOHASA-N. The full InChI is InChI=1S/C32H46N4O6/c1-24(23-37)33-20-14-6-4-3-5-13-19-28(21-26-15-9-7-10-16-26)32(36-31(41)42,22-27-17-11-8-12-18-27)35-25(2)29(38)34-30(39)40/h7-12,15-18,23-25,28,33,35-36H,3-6,13-14,19-22H2,1-2H3,(H,34,38)(H,39,40)(H,41,42)/t24?,25-,28-,32?/m0/s1.
What are the key properties of [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid?
[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid has a molecular weight of 582.74 g/mol, XLogP of 4.73, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid is sourced from PubChem (CID 87387345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).