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

C39H59N5O7S — CID 118949268

IUPAC(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
SMILESCCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C39H59N5O7S/c1-9-25(5)34(42-36(47)30-18-14-15-19-43(30)7)38(48)44(8)31(24(3)4)22-32(51-33(45)10-2)37-41-29(23-52-37)35(46)40-28(20-26(6)39(49)50)21-27-16-12-11-13-17-27/h11-13,16-17,23-26,28,30-32,34H,9-10,14-15,18-22H2,1-8H3,(H,40,46)(H,42,47)(H,49,50)/t25-,26-,28+,30+,31+,32+,34-/m0/s1
InChIKeyLKNHTUWYEIRLMB-NRWJUKIGSA-N
MW742.00 g/mol
LogP5.48
Rot. Bonds19

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

(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (PubChem CID 118949268) has the molecular formula C39H59N5O7S and a molecular weight of 742.00 g/mol. Its IUPAC name is (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
PubChem CID118949268
Molecular FormulaC39H59N5O7S
Molecular Weight742.00 g/mol
Exact Mass741.41
IUPAC Name(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
SMILESCCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C39H59N5O7S/c1-9-25(5)34(42-36(47)30-18-14-15-19-43(30)7)38(48)44(8)31(24(3)4)22-32(51-33(45)10-2)37-41-29(23-52-37)35(46)40-28(20-26(6)39(49)50)21-27-16-12-11-13-17-27/h11-13,16-17,23-26,28,30-32,34H,9-10,14-15,18-22H2,1-8H3,(H,40,46)(H,42,47)(H,49,50)/t25-,26-,28+,30+,31+,32+,34-/m0/s1
InChIKeyLKNHTUWYEIRLMB-NRWJUKIGSA-N
XLogP5.48
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.00
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (CID 118949268) is (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is CCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.
What is the InChIKey of (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The InChIKey is LKNHTUWYEIRLMB-NRWJUKIGSA-N. The full InChI is InChI=1S/C39H59N5O7S/c1-9-25(5)34(42-36(47)30-18-14-15-19-43(30)7)38(48)44(8)31(24(3)4)22-32(51-33(45)10-2)37-41-29(23-52-37)35(46)40-28(20-26(6)39(49)50)21-27-16-12-11-13-17-27/h11-13,16-17,23-26,28,30-32,34H,9-10,14-15,18-22H2,1-8H3,(H,40,46)(H,42,47)(H,49,50)/t25-,26-,28+,30+,31+,32+,34-/m0/s1.
What are the key properties of (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 742.00 g/mol, XLogP of 5.48, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 118949268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).