(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid

C35H52N6O7S2 — CID 122521542

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid (PubChem CID 122521542) has the molecular formula C35H52N6O7S2 and a molecular weight of 732.97 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid
• PubChem CID: 122521542
• Molecular Formula: C35H52N6O7S2
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.33
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid
• SMILES: CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2nc(C)cs2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C35H52N6O7S2/c1-19(2)27(41(7)34(45)30(23-11-12-23)39-32(44)26-10-8-9-13-40(26)6)16-28(48-22(5)42)33-38-25(18-50-33)31(43)37-24(14-20(3)35(46)47)15-29-36-21(4)17-49-29/h17-20,23-24,26-28,30H,8-16H2,1-7H3,(H,37,43)(H,39,44)(H,46,47)/t20-,24+,26+,27+,28+,30-/m0/s1
• InChIKey: GTEWUKNUPNLJRV-APPJLNAQSA-N
• XLogP: 4.22
• TPSA: 171.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid (CID 122521542) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2nc(C)cs2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid?

The InChIKey is GTEWUKNUPNLJRV-APPJLNAQSA-N. The full InChI is InChI=1S/C35H52N6O7S2/c1-19(2)27(41(7)34(45)30(23-11-12-23)39-32(44)26-10-8-9-13-40(26)6)16-28(48-22(5)42)33-38-25(18-50-33)31(43)37-24(14-20(3)35(46)47)15-29-36-21(4)17-49-29/h17-20,23-24,26-28,30H,8-16H2,1-7H3,(H,37,43)(H,39,44)(H,46,47)/t20-,24+,26+,27+,28+,30-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid has a molecular weight of 732.97 g/mol, XLogP of 4.22, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoic acid is sourced from PubChem (CID 122521542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).