(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide

C29H36N2O4S — CID 10973240

IUPAC(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C29H36N2O4S/c1-21-15-17-27(18-16-21)36(34,35)30-26(20-24-11-7-5-8-12-24)19-22(2)29(33)31(4)23(3)28(32)25-13-9-6-10-14-25/h5-18,22-23,26,28,30,32H,19-20H2,1-4H3/t22-,23-,26-,28+/m0/s1
InChIKeySJQZUHWAMFXKEM-BKTBCGHXSA-N
MW508.68 g/mol
LogP4.49
Rot. Bonds11

About (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide

(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide (PubChem CID 10973240) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide.

Molecular Properties

Compound Name(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide
PubChem CID10973240
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC Name(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C29H36N2O4S/c1-21-15-17-27(18-16-21)36(34,35)30-26(20-24-11-7-5-8-12-24)19-22(2)29(33)31(4)23(3)28(32)25-13-9-6-10-14-25/h5-18,22-23,26,28,30,32H,19-20H2,1-4H3/t22-,23-,26-,28+/m0/s1
InChIKeySJQZUHWAMFXKEM-BKTBCGHXSA-N
XLogP4.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide?
The IUPAC name of (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide (CID 10973240) is (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide.
What is the SMILES notation for (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide?
The canonical SMILES for (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide?
The InChIKey is SJQZUHWAMFXKEM-BKTBCGHXSA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-21-15-17-27(18-16-21)36(34,35)30-26(20-24-11-7-5-8-12-24)19-22(2)29(33)31(4)23(3)28(32)25-13-9-6-10-14-25/h5-18,22-23,26,28,30,32H,19-20H2,1-4H3/t22-,23-,26-,28+/m0/s1.
What are the key properties of (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide?
(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide has a molecular weight of 508.68 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide is sourced from PubChem (CID 10973240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).