(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C39H61N5O6S — CID 129207587

IUPAC(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(CC)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C39H61N5O6S/c1-9-28(10-2)34(42-36(46)31-19-15-16-20-43(31)7)38(47)44(8)32(25(4)5)23-33(50-11-3)37-41-30(24-51-37)35(45)40-29(21-26(6)39(48)49)22-27-17-13-12-14-18-27/h12-14,17-18,24-26,28-29,31-34H,9-11,15-16,19-23H2,1-8H3,(H,40,45)(H,42,46)(H,48,49)/t26-,29+,31+,32+,33+,34-/m0/s1
InChIKeyCXFITKDJXPWWPG-PUNIVKTQSA-N
MW728.01 g/mol
LogP5.95
Rot. Bonds20

About (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 129207587) has the molecular formula C39H61N5O6S and a molecular weight of 728.01 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
PubChem CID129207587
Molecular FormulaC39H61N5O6S
Molecular Weight728.01 g/mol
Exact Mass727.43
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(CC)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C39H61N5O6S/c1-9-28(10-2)34(42-36(46)31-19-15-16-20-43(31)7)38(47)44(8)32(25(4)5)23-33(50-11-3)37-41-30(24-51-37)35(45)40-29(21-26(6)39(48)49)22-27-17-13-12-14-18-27/h12-14,17-18,24-26,28-29,31-34H,9-11,15-16,19-23H2,1-8H3,(H,40,45)(H,42,46)(H,48,49)/t26-,29+,31+,32+,33+,34-/m0/s1
InChIKeyCXFITKDJXPWWPG-PUNIVKTQSA-N
XLogP5.95
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.01
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 129207587) is (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(CC)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.
What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The InChIKey is CXFITKDJXPWWPG-PUNIVKTQSA-N. The full InChI is InChI=1S/C39H61N5O6S/c1-9-28(10-2)34(42-36(46)31-19-15-16-20-43(31)7)38(47)44(8)32(25(4)5)23-33(50-11-3)37-41-30(24-51-37)35(45)40-29(21-26(6)39(48)49)22-27-17-13-12-14-18-27/h12-14,17-18,24-26,28-29,31-34H,9-11,15-16,19-23H2,1-8H3,(H,40,45)(H,42,46)(H,48,49)/t26-,29+,31+,32+,33+,34-/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 728.01 g/mol, XLogP of 5.95, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S)-3-ethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 129207587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).