(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid

C47H72N8O10S — CID 118910199

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid (PubChem CID 118910199) has the molecular formula C47H72N8O10S and a molecular weight of 941.21 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid
• PubChem CID: 118910199
• Molecular Formula: C47H72N8O10S
• Molecular Weight: 941.21 g/mol
• Exact Mass: 940.51
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid
• SMILES: CCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)cc2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C47H72N8O10S/c1-10-20-55(46(62)41(29(7)11-2)54-42(59)35-14-12-13-19-48-35)37(27(3)4)23-38(65-31(9)57)45-53-36(25-66-45)43(60)52-34(21-30(8)47(63)64)22-32-15-17-33(18-16-32)51-39(58)24-49-44(61)40(28(5)6)50-26-56/h15-18,25-30,34-35,37-38,40-41,48H,10-14,19-24H2,1-9H3,(H,49,61)(H,50,56)(H,51,58)(H,52,60)(H,54,59)(H,63,64)/t29-,30?,34+,35+,37+,38+,40-,41-/m0/s1
• InChIKey: YEVPGLKRXRYYNE-JNBWFCMWSA-N
• XLogP: 4.35
• TPSA: 254.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.21
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid (CID 118910199) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid is CCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)cc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid?

The InChIKey is YEVPGLKRXRYYNE-JNBWFCMWSA-N. The full InChI is InChI=1S/C47H72N8O10S/c1-10-20-55(46(62)41(29(7)11-2)54-42(59)35-14-12-13-19-48-35)37(27(3)4)23-38(65-31(9)57)45-53-36(25-66-45)43(60)52-34(21-30(8)47(63)64)22-32-15-17-33(18-16-32)51-39(58)24-49-44(61)40(28(5)6)50-26-56/h15-18,25-30,34-35,37-38,40-41,48H,10-14,19-24H2,1-9H3,(H,49,61)(H,50,56)(H,51,58)(H,52,60)(H,54,59)(H,63,64)/t29-,30?,34+,35+,37+,38+,40-,41-/m0/s1.

What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid?

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid has a molecular weight of 941.21 g/mol, XLogP of 4.35, 27 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 118910199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).