(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide

C23H36N4O4S — CID 144951043

IUPAC(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(C)C
InChIInChI=1S/C23H36N4O4S/c1-15(2)12-20(27-22(30)18(25-14-28)8-11-32-5)23(31)26-19(21(29)16(3)4)13-17-6-9-24-10-7-17/h6-7,9-10,14-16,18-20H,8,11-13H2,1-5H3,(H,25,28)(H,26,31)(H,27,30)/t18-,19-,20-/m0/s1
InChIKeyXBMSLCSYHDEWCQ-UFYCRDLUSA-N
MW464.63 g/mol
LogP1.73
Rot. Bonds15

About (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide

(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide (PubChem CID 144951043) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide
PubChem CID144951043
Molecular FormulaC23H36N4O4S
Molecular Weight464.63 g/mol
Exact Mass464.25
IUPAC Name(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(C)C
InChIInChI=1S/C23H36N4O4S/c1-15(2)12-20(27-22(30)18(25-14-28)8-11-32-5)23(31)26-19(21(29)16(3)4)13-17-6-9-24-10-7-17/h6-7,9-10,14-16,18-20H,8,11-13H2,1-5H3,(H,25,28)(H,26,31)(H,27,30)/t18-,19-,20-/m0/s1
InChIKeyXBMSLCSYHDEWCQ-UFYCRDLUSA-N
XLogP1.73
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide with MolForge

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Related Compounds

2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-iodophenyl)propanoic acid
CID 124930786
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71336277
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
(2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide
CID 124928898
2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide
CID 123955651
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 101164813
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 90473799
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 129449960
[4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
CID 159623920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide (CID 144951043) is (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide is CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide?
The InChIKey is XBMSLCSYHDEWCQ-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H36N4O4S/c1-15(2)12-20(27-22(30)18(25-14-28)8-11-32-5)23(31)26-19(21(29)16(3)4)13-17-6-9-24-10-7-17/h6-7,9-10,14-16,18-20H,8,11-13H2,1-5H3,(H,25,28)(H,26,31)(H,27,30)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide has a molecular weight of 464.63 g/mol, XLogP of 1.73, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide is sourced from PubChem (CID 144951043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).