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

C39H59N5O6S — CID 129207590

IUPAC(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-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)C1CCCC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C39H59N5O6S/c1-7-50-33(37-41-30(24-51-37)35(45)40-29(21-26(4)39(48)49)22-27-15-9-8-10-16-27)23-32(25(2)3)44(6)38(47)34(28-17-11-12-18-28)42-36(46)31-19-13-14-20-43(31)5/h8-10,15-16,24-26,28-29,31-34H,7,11-14,17-23H2,1-6H3,(H,40,45)(H,42,46)(H,48,49)/t26-,29+,31+,32+,33+,34-/m0/s1
InChIKeyUANYIBKRXSTBME-PUNIVKTQSA-N
MW726.00 g/mol
LogP5.70
Rot. Bonds18

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

(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 129207590) has the molecular formula C39H59N5O6S and a molecular weight of 726.00 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
PubChem CID129207590
Molecular FormulaC39H59N5O6S
Molecular Weight726.00 g/mol
Exact Mass725.42
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-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)C1CCCC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C39H59N5O6S/c1-7-50-33(37-41-30(24-51-37)35(45)40-29(21-26(4)39(48)49)22-27-15-9-8-10-16-27)23-32(25(2)3)44(6)38(47)34(28-17-11-12-18-28)42-36(46)31-19-13-14-20-43(31)5/h8-10,15-16,24-26,28-29,31-34H,7,11-14,17-23H2,1-6H3,(H,40,45)(H,42,46)(H,48,49)/t26-,29+,31+,32+,33+,34-/m0/s1
InChIKeyUANYIBKRXSTBME-PUNIVKTQSA-N
XLogP5.70
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.00
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 129207590) is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-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)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-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)C1CCCC1)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)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The InChIKey is UANYIBKRXSTBME-PUNIVKTQSA-N. The full InChI is InChI=1S/C39H59N5O6S/c1-7-50-33(37-41-30(24-51-37)35(45)40-29(21-26(4)39(48)49)22-27-15-9-8-10-16-27)23-32(25(2)3)44(6)38(47)34(28-17-11-12-18-28)42-36(46)31-19-13-14-20-43(31)5/h8-10,15-16,24-26,28-29,31-34H,7,11-14,17-23H2,1-6H3,(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)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 726.00 g/mol, XLogP of 5.70, 18 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)-3-[[(2S)-2-cyclopentyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 129207590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).