(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide

C25H35N3O5S — CID 10141165

IUPAC(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide
SMILESCCCC(NC(=O)[C@H](CS(=O)(=O)CC1CC1)NC1CCCCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C25H35N3O5S/c1-2-8-20(23(29)25-28-19-11-6-7-12-22(19)33-25)27-24(30)21(26-18-9-4-3-5-10-18)16-34(31,32)15-17-13-14-17/h6-7,11-12,17-18,20-21,26H,2-5,8-10,13-16H2,1H3,(H,27,30)/t20?,21-/m0/s1
InChIKeyMFSMUSJBCXXWAF-LBAQZLPGSA-N
MW489.64 g/mol
LogP3.41
Rot. Bonds12

About (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide

(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide (PubChem CID 10141165) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide.

Molecular Properties

Compound Name(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide
PubChem CID10141165
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide
SMILESCCCC(NC(=O)[C@H](CS(=O)(=O)CC1CC1)NC1CCCCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C25H35N3O5S/c1-2-8-20(23(29)25-28-19-11-6-7-12-22(19)33-25)27-24(30)21(26-18-9-4-3-5-10-18)16-34(31,32)15-17-13-14-17/h6-7,11-12,17-18,20-21,26H,2-5,8-10,13-16H2,1H3,(H,27,30)/t20?,21-/m0/s1
InChIKeyMFSMUSJBCXXWAF-LBAQZLPGSA-N
XLogP3.41
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide?
The IUPAC name of (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide (CID 10141165) is (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide.
What is the SMILES notation for (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide?
The canonical SMILES for (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide is CCCC(NC(=O)[C@H](CS(=O)(=O)CC1CC1)NC1CCCCC1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide?
The InChIKey is MFSMUSJBCXXWAF-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-2-8-20(23(29)25-28-19-11-6-7-12-22(19)33-25)27-24(30)21(26-18-9-4-3-5-10-18)16-34(31,32)15-17-13-14-17/h6-7,11-12,17-18,20-21,26H,2-5,8-10,13-16H2,1H3,(H,27,30)/t20?,21-/m0/s1.
What are the key properties of (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide?
(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide has a molecular weight of 489.64 g/mol, XLogP of 3.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide is sourced from PubChem (CID 10141165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).