(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C40H63N5O7S — CID 139356308

About (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 139356308) has the molecular formula C40H63N5O7S and a molecular weight of 758.04 g/mol. Its IUPAC name is (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• PubChem CID: 139356308
• Molecular Formula: C40H63N5O7S
• Molecular Weight: 758.04 g/mol
• Exact Mass: 757.44
• IUPAC Name: (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• SMILES: CCCO[C@H](CC(C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C40H63N5O7S/c1-8-19-45(39(49)35(26(6)10-3)44-36(47)31-13-11-12-18-41-31)33(25(4)5)23-34(52-20-9-2)38-43-32(24-53-38)37(48)42-29(21-27(7)40(50)51)22-28-14-16-30(46)17-15-28/h14-17,24-27,29,31,33-35,41,46H,8-13,18-23H2,1-7H3,(H,42,48)(H,44,47)(H,50,51)/t26-,27-,29+,31+,33?,34+,35-/m0/s1
• InChIKey: ZDQYKSCKDPLJQL-WXTQHASOSA-N
• XLogP: 6.09
• TPSA: 170.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.04
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 139356308) is (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is CCCO[C@H](CC(C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The InChIKey is ZDQYKSCKDPLJQL-WXTQHASOSA-N. The full InChI is InChI=1S/C40H63N5O7S/c1-8-19-45(39(49)35(26(6)10-3)44-36(47)31-13-11-12-18-41-31)33(25(4)5)23-34(52-20-9-2)38-43-32(24-53-38)37(48)42-29(21-27(7)40(50)51)22-28-14-16-30(46)17-15-28/h14-17,24-27,29,31,33-35,41,46H,8-13,18-23H2,1-7H3,(H,42,48)(H,44,47)(H,50,51)/t26-,27-,29+,31+,33?,34+,35-/m0/s1.

What are the key properties of (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 758.04 g/mol, XLogP of 6.09, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 139356308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).