(2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

C35H40N4O5S — CID 11157913

IUPAC(2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N/C=C\c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C35H40N4O5S/c1-24(2)21-31(37-26(4)40)35(42)38(5)33(22-27-11-7-6-8-12-27)34(41)36-20-19-28-23-39(32-14-10-9-13-30(28)32)45(43,44)29-17-15-25(3)16-18-29/h6-20,23-24,31,33H,21-22H2,1-5H3,(H,36,41)(H,37,40)/b20-19-/t31-,33-/m0/s1
InChIKeyBPRNDKYNXNGVTH-FVUYKYCNSA-N
MW628.80 g/mol
LogP4.89
Rot. Bonds12

About (2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

(2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 11157913) has the molecular formula C35H40N4O5S and a molecular weight of 628.80 g/mol. Its IUPAC name is (2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
PubChem CID11157913
Molecular FormulaC35H40N4O5S
Molecular Weight628.80 g/mol
Exact Mass628.27
IUPAC Name(2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N/C=C\c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C35H40N4O5S/c1-24(2)21-31(37-26(4)40)35(42)38(5)33(22-27-11-7-6-8-12-27)34(41)36-20-19-28-23-39(32-14-10-9-13-30(28)32)45(43,44)29-17-15-25(3)16-18-29/h6-20,23-24,31,33H,21-22H2,1-5H3,(H,36,41)(H,37,40)/b20-19-/t31-,33-/m0/s1
InChIKeyBPRNDKYNXNGVTH-FVUYKYCNSA-N
XLogP4.89
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.80
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 11157913) is (2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N/C=C\c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of (2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?
The InChIKey is BPRNDKYNXNGVTH-FVUYKYCNSA-N. The full InChI is InChI=1S/C35H40N4O5S/c1-24(2)21-31(37-26(4)40)35(42)38(5)33(22-27-11-7-6-8-12-27)34(41)36-20-19-28-23-39(32-14-10-9-13-30(28)32)45(43,44)29-17-15-25(3)16-18-29/h6-20,23-24,31,33H,21-22H2,1-5H3,(H,36,41)(H,37,40)/b20-19-/t31-,33-/m0/s1.
What are the key properties of (2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?
(2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 628.80 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N,4-dimethyl-N-[(2S)-1-[[(Z)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 11157913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).