1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide

C32H35N5O4 — CID 58436663

About 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide

1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide (PubChem CID 58436663) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide
• PubChem CID: 58436663
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide
• SMILES: C[C@H](N)C(=O)N[C@@H](Cc1cccc(C(N)=O)c1)C(=O)N1CC(C(=O)N[C@H]2CCc3ccccc32)C1c1ccccc1
• InChI: InChI=1S/C32H35N5O4/c1-19(33)30(39)36-27(17-20-8-7-12-23(16-20)29(34)38)32(41)37-18-25(28(37)22-10-3-2-4-11-22)31(40)35-26-15-14-21-9-5-6-13-24(21)26/h2-13,16,19,25-28H,14-15,17-18,33H2,1H3,(H2,34,38)(H,35,40)(H,36,39)/t19-,25?,26-,27-,28?/m0/s1
• InChIKey: KIZPRSYGYKLCEQ-HVHUJGGBSA-N
• XLogP: 2.16
• TPSA: 147.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide?

The IUPAC name of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide (CID 58436663) is 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide?

The canonical SMILES for 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide is C[C@H](N)C(=O)N[C@@H](Cc1cccc(C(N)=O)c1)C(=O)N1CC(C(=O)N[C@H]2CCc3ccccc32)C1c1ccccc1.

What is the InChIKey of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide?

The InChIKey is KIZPRSYGYKLCEQ-HVHUJGGBSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-19(33)30(39)36-27(17-20-8-7-12-23(16-20)29(34)38)32(41)37-18-25(28(37)22-10-3-2-4-11-22)31(40)35-26-15-14-21-9-5-6-13-24(21)26/h2-13,16,19,25-28H,14-15,17-18,33H2,1H3,(H2,34,38)(H,35,40)(H,36,39)/t19-,25?,26-,27-,28?/m0/s1.

What are the key properties of 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide?

1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide is sourced from PubChem (CID 58436663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).