(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-(2-methylprop-2-enoxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid

C40H61N5O6S — CID 129207623

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-(2-methylprop-2-enoxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
SMILESC=C(C)CO[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/C40H61N5O6S/c1-10-27(6)35(43-37(47)32-18-14-15-19-44(32)8)39(48)45(9)33(26(4)5)22-34(51-23-25(2)3)38-42-31(24-52-38)36(46)41-30(20-28(7)40(49)50)21-29-16-12-11-13-17-29/h11-13,16-17,24,26-28,30,32-35H,2,10,14-15,18-23H2,1,3-9H3,(H,41,46)(H,43,47)(H,49,50)/t27-,28-,30+,32+,33+,34+,35-/m0/s1
InChIKeyVHWALTUTMYSUTB-WHTCCRNVSA-N
MW740.02 g/mol
LogP6.12
Rot. Bonds20

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-(2-methylprop-2-enoxy)pentyl]-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-(2-methylprop-2-enoxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (PubChem CID 129207623) has the molecular formula C40H61N5O6S and a molecular weight of 740.02 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-(2-methylprop-2-enoxy)pentyl]-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-(2-methylprop-2-enoxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
PubChem CID129207623
Molecular FormulaC40H61N5O6S
Molecular Weight740.02 g/mol
Exact Mass739.43
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-(2-methylprop-2-enoxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
SMILESC=C(C)CO[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/C40H61N5O6S/c1-10-27(6)35(43-37(47)32-18-14-15-19-44(32)8)39(48)45(9)33(26(4)5)22-34(51-23-25(2)3)38-42-31(24-52-38)36(46)41-30(20-28(7)40(49)50)21-29-16-12-11-13-17-29/h11-13,16-17,24,26-28,30,32-35H,2,10,14-15,18-23H2,1,3-9H3,(H,41,46)(H,43,47)(H,49,50)/t27-,28-,30+,32+,33+,34+,35-/m0/s1
InChIKeyVHWALTUTMYSUTB-WHTCCRNVSA-N
XLogP6.12
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.02
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-(2-methylprop-2-enoxy)pentyl]-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-(2-methylprop-2-enoxy)pentyl]-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-(2-methylprop-2-enoxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (CID 129207623) 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-(2-methylprop-2-enoxy)pentyl]-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-(2-methylprop-2-enoxy)pentyl]-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-(2-methylprop-2-enoxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is C=C(C)CO[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-(2-methylprop-2-enoxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The InChIKey is VHWALTUTMYSUTB-WHTCCRNVSA-N. The full InChI is InChI=1S/C40H61N5O6S/c1-10-27(6)35(43-37(47)32-18-14-15-19-44(32)8)39(48)45(9)33(26(4)5)22-34(51-23-25(2)3)38-42-31(24-52-38)36(46)41-30(20-28(7)40(49)50)21-29-16-12-11-13-17-29/h11-13,16-17,24,26-28,30,32-35H,2,10,14-15,18-23H2,1,3-9H3,(H,41,46)(H,43,47)(H,49,50)/t27-,28-,30+,32+,33+,34+,35-/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-(2-methylprop-2-enoxy)pentyl]-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-(2-methylprop-2-enoxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 740.02 g/mol, XLogP of 6.12, 20 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-methylprop-2-enoxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 129207623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).