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

C37H56N6O7S2 — CID 122521795

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

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate (PubChem CID 122521795) has the molecular formula C37H56N6O7S2 and a molecular weight of 761.02 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate
• PubChem CID: 122521795
• Molecular Formula: C37H56N6O7S2
• Molecular Weight: 761.02 g/mol
• Exact Mass: 760.37
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate
• SMILES: CCN1CCCC[C@@H]1C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2nc(C)cs2)C[C@H](C)C(=O)OC)cs1)C(C)C)C1CC1
• InChI: InChI=1S/C37H56N6O7S2/c1-9-43-15-11-10-12-28(43)34(46)41-32(25-13-14-25)36(47)42(7)29(21(2)3)18-30(50-24(6)44)35-40-27(20-52-35)33(45)39-26(16-22(4)37(48)49-8)17-31-38-23(5)19-51-31/h19-22,25-26,28-30,32H,9-18H2,1-8H3,(H,39,45)(H,41,46)/t22-,26+,28+,29+,30+,32-/m0/s1
• InChIKey: OGNCEUWCZYIUSA-VGOJCVRKSA-N
• XLogP: 4.69
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.02
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate (CID 122521795) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate.

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

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate is CCN1CCCC[C@@H]1C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2nc(C)cs2)C[C@H](C)C(=O)OC)cs1)C(C)C)C1CC1.

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

The InChIKey is OGNCEUWCZYIUSA-VGOJCVRKSA-N. The full InChI is InChI=1S/C37H56N6O7S2/c1-9-43-15-11-10-12-28(43)34(46)41-32(25-13-14-25)36(47)42(7)29(21(2)3)18-30(50-24(6)44)35-40-27(20-52-35)33(45)39-26(16-22(4)37(48)49-8)17-31-38-23(5)19-51-31/h19-22,25-26,28-30,32H,9-18H2,1-8H3,(H,39,45)(H,41,46)/t22-,26+,28+,29+,30+,32-/m0/s1.

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

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate has a molecular weight of 761.02 g/mol, XLogP of 4.69, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate is sourced from PubChem (CID 122521795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).