ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate

C25H35ClN8O5 — CID 135202259

About ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate

ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate (PubChem CID 135202259) has the molecular formula C25H35ClN8O5 and a molecular weight of 563.06 g/mol. Its IUPAC name is ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate
• PubChem CID: 135202259
• Molecular Formula: C25H35ClN8O5
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.24
• IUPAC Name: ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate
• SMILES: CCOC(=O)C[C@H](Cc1nn[nH]n1)NC(=O)[C@H]1CCCN1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
• InChI: InChI=1S/C25H35ClN8O5/c1-5-39-20(35)13-15(12-19-30-32-33-31-19)28-23(37)18-7-6-10-34(18)24(38)21(25(2,3)4)29-22(36)14-8-9-17(27)16(26)11-14/h8-9,11,15,18,21H,5-7,10,12-13,27H2,1-4H3,(H,28,37)(H,29,36)(H,30,31,32,33)/t15-,18+,21?/m0/s1
• InChIKey: QDTNCOZVTPDKRV-WTCNWRFRSA-N
• XLogP: 1.25
• TPSA: 185.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate?

The IUPAC name of ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate (CID 135202259) is ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate.

What is the SMILES notation for ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate?

The canonical SMILES for ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate is CCOC(=O)C[C@H](Cc1nn[nH]n1)NC(=O)[C@H]1CCCN1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C.

What is the InChIKey of ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate?

The InChIKey is QDTNCOZVTPDKRV-WTCNWRFRSA-N. The full InChI is InChI=1S/C25H35ClN8O5/c1-5-39-20(35)13-15(12-19-30-32-33-31-19)28-23(37)18-7-6-10-34(18)24(38)21(25(2,3)4)29-22(36)14-8-9-17(27)16(26)11-14/h8-9,11,15,18,21H,5-7,10,12-13,27H2,1-4H3,(H,28,37)(H,29,36)(H,30,31,32,33)/t15-,18+,21?/m0/s1.

What are the key properties of ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate?

ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate has a molecular weight of 563.06 g/mol, XLogP of 1.25, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate is sourced from PubChem (CID 135202259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).