(2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide

C27H35N3O3S — CID 10390481

IUPAC(2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide
SMILESCCCc1ccc(S(=O)(=O)N[C@@H](CC#Cc2ccc(NC)cc2)C(=O)N(C)C2CCCC2)cc1
InChIInChI=1S/C27H35N3O3S/c1-4-8-21-15-19-25(20-16-21)34(32,33)29-26(27(31)30(3)24-10-5-6-11-24)12-7-9-22-13-17-23(28-2)18-14-22/h13-20,24,26,28-29H,4-6,8,10-12H2,1-3H3/t26-/m0/s1
InChIKeyVNEQUOUVFXAVMH-SANMLTNESA-N
MW481.66 g/mol
LogP4.17
Rot. Bonds9

About (2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide

(2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide (PubChem CID 10390481) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide
PubChem CID10390481
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name(2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide
SMILESCCCc1ccc(S(=O)(=O)N[C@@H](CC#Cc2ccc(NC)cc2)C(=O)N(C)C2CCCC2)cc1
InChIInChI=1S/C27H35N3O3S/c1-4-8-21-15-19-25(20-16-21)34(32,33)29-26(27(31)30(3)24-10-5-6-11-24)12-7-9-22-13-17-23(28-2)18-14-22/h13-20,24,26,28-29H,4-6,8,10-12H2,1-3H3/t26-/m0/s1
InChIKeyVNEQUOUVFXAVMH-SANMLTNESA-N
XLogP4.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide?
The IUPAC name of (2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide (CID 10390481) is (2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide.
What is the SMILES notation for (2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide?
The canonical SMILES for (2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide is CCCc1ccc(S(=O)(=O)N[C@@H](CC#Cc2ccc(NC)cc2)C(=O)N(C)C2CCCC2)cc1.
What is the InChIKey of (2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide?
The InChIKey is VNEQUOUVFXAVMH-SANMLTNESA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-4-8-21-15-19-25(20-16-21)34(32,33)29-26(27(31)30(3)24-10-5-6-11-24)12-7-9-22-13-17-23(28-2)18-14-22/h13-20,24,26,28-29H,4-6,8,10-12H2,1-3H3/t26-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide?
(2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide has a molecular weight of 481.66 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-N-methyl-5-[4-(methylamino)phenyl]-2-[(4-propylphenyl)sulfonylamino]pent-4-ynamide is sourced from PubChem (CID 10390481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).