(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

C39H59N5O8S — CID 59497227

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid (PubChem CID 59497227) has the molecular formula C39H59N5O8S and a molecular weight of 758.00 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
• PubChem CID: 59497227
• Molecular Formula: C39H59N5O8S
• Molecular Weight: 758.00 g/mol
• Exact Mass: 757.41
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C39H59N5O8S/c1-9-24(5)34(42-36(48)31-13-11-12-18-43(31)8)38(49)44(10-2)32(23(3)4)21-33(52-26(7)45)37-41-30(22-53-37)35(47)40-28(19-25(6)39(50)51)20-27-14-16-29(46)17-15-27/h14-17,22-25,28,31-34,46H,9-13,18-21H2,1-8H3,(H,40,47)(H,42,48)(H,50,51)/t24?,25-,28+,31+,32+,33+,34-/m0/s1
• InChIKey: YPBWMYOCKBEAGR-AEIBEHFQSA-N
• XLogP: 5.18
• TPSA: 178.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid (CID 59497227) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid is CCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The InChIKey is YPBWMYOCKBEAGR-AEIBEHFQSA-N. The full InChI is InChI=1S/C39H59N5O8S/c1-9-24(5)34(42-36(48)31-13-11-12-18-43(31)8)38(49)44(10-2)32(23(3)4)21-33(52-26(7)45)37-41-30(22-53-37)35(47)40-28(19-25(6)39(50)51)20-27-14-16-29(46)17-15-27/h14-17,22-25,28,31-34,46H,9-13,18-21H2,1-8H3,(H,40,47)(H,42,48)(H,50,51)/t24?,25-,28+,31+,32+,33+,34-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid has a molecular weight of 758.00 g/mol, XLogP of 5.18, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid is sourced from PubChem (CID 59497227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).