(2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

C39H61N7O7S — CID 130343348

About (2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

(2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 130343348) has the molecular formula C39H61N7O7S and a molecular weight of 772.03 g/mol. Its IUPAC name is (2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
• PubChem CID: 130343348
• Molecular Formula: C39H61N7O7S
• Molecular Weight: 772.03 g/mol
• Exact Mass: 771.44
• IUPAC Name: (2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
• SMILES: CCNC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C39H61N7O7S/c1-10-24(5)32(44-37(51)39(7)17-12-18-45(39)8)35(48)46(9)30(23(3)4)21-31(53-38(52)41-11-2)34-43-29(22-54-34)33(47)42-28(19-25(6)36(49)50)20-26-13-15-27(40)16-14-26/h13-16,22-25,28,30-32H,10-12,17-21,40H2,1-9H3,(H,41,52)(H,42,47)(H,44,51)(H,49,50)/t24-,25-,28+,30+,31+,32-,39+/m0/s1
• InChIKey: WSSXALVYOPEOQE-PLOLCULBSA-N
• XLogP: 4.85
• TPSA: 196.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.03
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid (CID 130343348) is (2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid is CCNC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The InChIKey is WSSXALVYOPEOQE-PLOLCULBSA-N. The full InChI is InChI=1S/C39H61N7O7S/c1-10-24(5)32(44-37(51)39(7)17-12-18-45(39)8)35(48)46(9)30(23(3)4)21-31(53-38(52)41-11-2)34-43-29(22-54-34)33(47)42-28(19-25(6)36(49)50)20-26-13-15-27(40)16-14-26/h13-16,22-25,28,30-32H,10-12,17-21,40H2,1-9H3,(H,41,52)(H,42,47)(H,44,51)(H,49,50)/t24-,25-,28+,30+,31+,32-,39+/m0/s1.

What are the key properties of (2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

(2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 772.03 g/mol, XLogP of 4.85, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 130343348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).