methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C40H63N5O5S — CID 122521392

About methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 122521392) has the molecular formula C40H63N5O5S and a molecular weight of 726.04 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 122521392
• Molecular Formula: C40H63N5O5S
• Molecular Weight: 726.04 g/mol
• Exact Mass: 725.45
• IUPAC Name: methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: CCCCN1CCCC[C@@H]1C(=O)N[C@H](C(=O)N(C)[C@H](CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C40H63N5O5S/c1-9-11-22-45-23-16-15-19-34(45)38(47)43-36(28(5)10-2)39(48)44(7)33(27(3)4)20-21-35-42-32(26-51-35)37(46)41-31(24-29(6)40(49)50-8)25-30-17-13-12-14-18-30/h12-14,17-18,26-29,31,33-34,36H,9-11,15-16,19-25H2,1-8H3,(H,41,46)(H,43,47)/t28-,29-,31+,33+,34+,36-/m0/s1
• InChIKey: RGGFJBNNCFLYQL-WSYQABBYSA-N
• XLogP: 6.28
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.04
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 122521392) is methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CCCCN1CCCC[C@@H]1C(=O)N[C@H](C(=O)N(C)[C@H](CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1)C(C)C)[C@@H](C)CC.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is RGGFJBNNCFLYQL-WSYQABBYSA-N. The full InChI is InChI=1S/C40H63N5O5S/c1-9-11-22-45-23-16-15-19-34(45)38(47)43-36(28(5)10-2)39(48)44(7)33(27(3)4)20-21-35-42-32(26-51-35)37(46)41-31(24-29(6)40(49)50-8)25-30-17-13-12-14-18-30/h12-14,17-18,26-29,31,33-34,36H,9-11,15-16,19-25H2,1-8H3,(H,41,46)(H,43,47)/t28-,29-,31+,33+,34+,36-/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 726.04 g/mol, XLogP of 6.28, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 122521392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).