(2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide

C25H33ClN6O5 — CID 58917851

IUPAC(2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide
SMILESCCC[C@H](N)C(=O)NNC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccc(OC)c1)C(N)=O
InChIInChI=1S/C25H33ClN6O5/c1-3-5-19(27)23(34)31-32-25(36)30-21(13-15-8-10-17(26)11-9-15)24(35)29-20(22(28)33)14-16-6-4-7-18(12-16)37-2/h4,6-12,19-21H,3,5,13-14,27H2,1-2H3,(H2,28,33)(H,29,35)(H,31,34)(H2,30,32,36)/t19-,20-,21-/m0/s1
InChIKeyIYOFKRNKFLFNJA-ACRUOGEOSA-N
MW533.03 g/mol
LogP0.93
Rot. Bonds12

About (2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide

(2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide (PubChem CID 58917851) has the molecular formula C25H33ClN6O5 and a molecular weight of 533.03 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide
PubChem CID58917851
Molecular FormulaC25H33ClN6O5
Molecular Weight533.03 g/mol
Exact Mass532.22
IUPAC Name(2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide
SMILESCCC[C@H](N)C(=O)NNC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccc(OC)c1)C(N)=O
InChIInChI=1S/C25H33ClN6O5/c1-3-5-19(27)23(34)31-32-25(36)30-21(13-15-8-10-17(26)11-9-15)24(35)29-20(22(28)33)14-16-6-4-7-18(12-16)37-2/h4,6-12,19-21H,3,5,13-14,27H2,1-2H3,(H2,28,33)(H,29,35)(H,31,34)(H2,30,32,36)/t19-,20-,21-/m0/s1
InChIKeyIYOFKRNKFLFNJA-ACRUOGEOSA-N
XLogP0.93
TPSA177.67 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-(4-phenylphenyl)propanamide
CID 69142403
(2S)-2-[[(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-3-naphthalen-2-ylpropanoyl]amino]-3-(3-fluorophenyl)propanamide
CID 69141461
(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 69140625
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]pentanamide
CID 107568769
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
(2S)-2-[[[(2S)-2-aminopropanoyl]amino]carbamoylamino]-3-phenylpropanamide
CID 58917827
6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide
CID 59450464
N'-[2-(4-chlorophenyl)acetyl]-2-[(3-methoxyphenyl)methoxy]propanehydrazide
CID 46452966
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 174902616
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
(2R)-2-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 103869019

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide (CID 58917851) is (2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide is CCC[C@H](N)C(=O)NNC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccc(OC)c1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide?
The InChIKey is IYOFKRNKFLFNJA-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H33ClN6O5/c1-3-5-19(27)23(34)31-32-25(36)30-21(13-15-8-10-17(26)11-9-15)24(35)29-20(22(28)33)14-16-6-4-7-18(12-16)37-2/h4,6-12,19-21H,3,5,13-14,27H2,1-2H3,(H2,28,33)(H,29,35)(H,31,34)(H2,30,32,36)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide?
(2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide has a molecular weight of 533.03 g/mol, XLogP of 0.93, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide is sourced from PubChem (CID 58917851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).