(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide

C24H31FN6O4 — CID 69140625

IUPAC(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESCC[C@@H](N)C(=O)NNC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1cccc(F)c1)C(N)=O
InChIInChI=1S/C24H31FN6O4/c1-2-18(26)22(33)30-31-24(35)29-19(12-11-15-7-4-3-5-8-15)23(34)28-20(21(27)32)14-16-9-6-10-17(25)13-16/h3-10,13,18-20H,2,11-12,14,26H2,1H3,(H2,27,32)(H,28,34)(H,30,33)(H2,29,31,35)/t18-,19+,20+/m1/s1
InChIKeyWCUZTSOTIQHYNL-AABGKKOBSA-N
MW486.55 g/mol
LogP0.41
Rot. Bonds11

About (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide

(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 69140625) has the molecular formula C24H31FN6O4 and a molecular weight of 486.55 g/mol. Its IUPAC name is (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide
PubChem CID69140625
Molecular FormulaC24H31FN6O4
Molecular Weight486.55 g/mol
Exact Mass486.24
IUPAC Name(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESCC[C@@H](N)C(=O)NNC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1cccc(F)c1)C(N)=O
InChIInChI=1S/C24H31FN6O4/c1-2-18(26)22(33)30-31-24(35)29-19(12-11-15-7-4-3-5-8-15)23(34)28-20(21(27)32)14-16-9-6-10-17(25)13-16/h3-10,13,18-20H,2,11-12,14,26H2,1H3,(H2,27,32)(H,28,34)(H,30,33)(H2,29,31,35)/t18-,19+,20+/m1/s1
InChIKeyWCUZTSOTIQHYNL-AABGKKOBSA-N
XLogP0.41
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 50.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
(2S)-2-[[[(2S)-2-aminopropanoyl]amino]carbamoylamino]-3-phenylpropanamide
CID 58917827
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171159
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 14991605
2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362291
(2S)-N-[(2S)-1-amino-3-(3-methoxyphenyl)-1-oxopropan-2-yl]-2-[[[(2S)-2-aminopentanoyl]amino]carbamoylamino]-3-(4-chlorophenyl)propanamide
CID 58917851
(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 119366770
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide (CID 69140625) is (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide is CC[C@@H](N)C(=O)NNC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1cccc(F)c1)C(N)=O.
What is the InChIKey of (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide?
The InChIKey is WCUZTSOTIQHYNL-AABGKKOBSA-N. The full InChI is InChI=1S/C24H31FN6O4/c1-2-18(26)22(33)30-31-24(35)29-19(12-11-15-7-4-3-5-8-15)23(34)28-20(21(27)32)14-16-9-6-10-17(25)13-16/h3-10,13,18-20H,2,11-12,14,26H2,1H3,(H2,27,32)(H,28,34)(H,30,33)(H2,29,31,35)/t18-,19+,20+/m1/s1.
What are the key properties of (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide?
(2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 486.55 g/mol, XLogP of 0.41, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2R)-2-aminobutanoyl]amino]carbamoylamino]-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 69140625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).