(2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide

C27H35N3O4S — CID 124772413

IUPAC(2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H]3CCCC[C@H]3C)ccc21
InChIInChI=1S/C27H35N3O4S/c1-3-26(31)30-16-15-21-18-22(13-14-25(21)30)35(33,34)29-24(17-20-10-5-4-6-11-20)27(32)28-23-12-8-7-9-19(23)2/h4-6,10-11,13-14,18-19,23-24,29H,3,7-9,12,15-17H2,1-2H3,(H,28,32)/t19-,23-,24-/m1/s1
InChIKeyYZKGUXWWKBVCSG-CTUHWIOQSA-N
MW497.66 g/mol
LogP3.57
Rot. Bonds8

About (2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide

(2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide (PubChem CID 124772413) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is (2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide
PubChem CID124772413
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name(2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H]3CCCC[C@H]3C)ccc21
InChIInChI=1S/C27H35N3O4S/c1-3-26(31)30-16-15-21-18-22(13-14-25(21)30)35(33,34)29-24(17-20-10-5-4-6-11-20)27(32)28-23-12-8-7-9-19(23)2/h4-6,10-11,13-14,18-19,23-24,29H,3,7-9,12,15-17H2,1-2H3,(H,28,32)/t19-,23-,24-/m1/s1
InChIKeyYZKGUXWWKBVCSG-CTUHWIOQSA-N
XLogP3.57
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide?
The IUPAC name of (2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide (CID 124772413) is (2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide.
What is the SMILES notation for (2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide?
The canonical SMILES for (2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide is CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H]3CCCC[C@H]3C)ccc21.
What is the InChIKey of (2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide?
The InChIKey is YZKGUXWWKBVCSG-CTUHWIOQSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-3-26(31)30-16-15-21-18-22(13-14-25(21)30)35(33,34)29-24(17-20-10-5-4-6-11-20)27(32)28-23-12-8-7-9-19(23)2/h4-6,10-11,13-14,18-19,23-24,29H,3,7-9,12,15-17H2,1-2H3,(H,28,32)/t19-,23-,24-/m1/s1.
What are the key properties of (2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide?
(2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide has a molecular weight of 497.66 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanamide is sourced from PubChem (CID 124772413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).