N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide

C30H35N3O7S — CID 58649510

IUPACN-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESO=C(N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1)C(CC(=O)N1CCOCC1)CS(=O)(=O)CC1CC1
InChIInChI=1S/C30H35N3O7S/c34-27(33-14-16-39-17-15-33)18-23(20-41(37,38)19-22-10-11-22)29(36)31-25(13-12-21-6-2-1-3-7-21)28(35)30-32-24-8-4-5-9-26(24)40-30/h1-9,22-23,25H,10-20H2,(H,31,36)/t23?,25-/m0/s1
InChIKeyBVLUTHTZXMYZPK-YNMFNDETSA-N
MW581.69 g/mol
LogP2.82
Rot. Bonds13

About N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide

N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 58649510) has the molecular formula C30H35N3O7S and a molecular weight of 581.69 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide
PubChem CID58649510
Molecular FormulaC30H35N3O7S
Molecular Weight581.69 g/mol
Exact Mass581.22
IUPAC NameN-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESO=C(N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1)C(CC(=O)N1CCOCC1)CS(=O)(=O)CC1CC1
InChIInChI=1S/C30H35N3O7S/c34-27(33-14-16-39-17-15-33)18-23(20-41(37,38)19-22-10-11-22)29(36)31-25(13-12-21-6-2-1-3-7-21)28(35)30-32-24-8-4-5-9-26(24)40-30/h1-9,22-23,25H,10-20H2,(H,31,36)/t23?,25-/m0/s1
InChIKeyBVLUTHTZXMYZPK-YNMFNDETSA-N
XLogP2.82
TPSA135.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 58649556
N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide
CID 10323687
(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide
CID 10141165
(2R)-2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 58628213
(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide
CID 58619515
2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 10281040
(2S)-2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 91592615
N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-(thiophen-3-ylmethylsulfonyl)propan-2-yl]azetidine-3-carboxamide
CID 70015075
2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide
CID 22053931
N-[1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-naphthalen-1-ylacetamide
CID 18517709
2-(2-morpholin-4-yl-2-oxoethyl)-N-[1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide
CID 22179885
[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamate
CID 11670285

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide (CID 58649510) is N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide is O=C(N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1)C(CC(=O)N1CCOCC1)CS(=O)(=O)CC1CC1.
What is the InChIKey of N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is BVLUTHTZXMYZPK-YNMFNDETSA-N. The full InChI is InChI=1S/C30H35N3O7S/c34-27(33-14-16-39-17-15-33)18-23(20-41(37,38)19-22-10-11-22)29(36)31-25(13-12-21-6-2-1-3-7-21)28(35)30-32-24-8-4-5-9-26(24)40-30/h1-9,22-23,25H,10-20H2,(H,31,36)/t23?,25-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 581.69 g/mol, XLogP of 2.82, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 58649510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).