(2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C37H57N5O6S — CID 70791691

IUPAC(2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C37H57N5O6S/c1-9-24(4)32(40-34(44)29-17-13-14-18-41(29)6)36(45)42(7)30(23(2)3)21-31(48-8)35-39-28(22-49-35)33(43)38-27(19-25(5)37(46)47)20-26-15-11-10-12-16-26/h10-12,15-16,22-25,27,29-32H,9,13-14,17-21H2,1-8H3,(H,38,43)(H,40,44)(H,46,47)/t24-,25-,27+,29+,30+,31+,32-/m0/s1
InChIKeyQAGFMUJCCZEMAQ-BWFKFWHESA-N
MW699.96 g/mol
LogP5.17
Rot. Bonds18

About (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 70791691) has the molecular formula C37H57N5O6S and a molecular weight of 699.96 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
PubChem CID70791691
Molecular FormulaC37H57N5O6S
Molecular Weight699.96 g/mol
Exact Mass699.40
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C37H57N5O6S/c1-9-24(4)32(40-34(44)29-17-13-14-18-41(29)6)36(45)42(7)30(23(2)3)21-31(48-8)35-39-28(22-49-35)33(43)38-27(19-25(5)37(46)47)20-26-15-11-10-12-16-26/h10-12,15-16,22-25,27,29-32H,9,13-14,17-21H2,1-8H3,(H,38,43)(H,40,44)(H,46,47)/t24-,25-,27+,29+,30+,31+,32-/m0/s1
InChIKeyQAGFMUJCCZEMAQ-BWFKFWHESA-N
XLogP5.17
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.96
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-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)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 70791691) is (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The InChIKey is QAGFMUJCCZEMAQ-BWFKFWHESA-N. The full InChI is InChI=1S/C37H57N5O6S/c1-9-24(4)32(40-34(44)29-17-13-14-18-41(29)6)36(45)42(7)30(23(2)3)21-31(48-8)35-39-28(22-49-35)33(43)38-27(19-25(5)37(46)47)20-26-15-11-10-12-16-26/h10-12,15-16,22-25,27,29-32H,9,13-14,17-21H2,1-8H3,(H,38,43)(H,40,44)(H,46,47)/t24-,25-,27+,29+,30+,31+,32-/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 699.96 g/mol, XLogP of 5.17, 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)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 70791691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).