(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C31H39N3O6S — CID 125058501

IUPAC(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2)cc1OC
InChIInChI=1S/C31H39N3O6S/c1-23(30(36)32-31(2,3)4)33(20-19-24-13-9-7-10-14-24)29(35)22-34(25-15-11-8-12-16-25)41(37,38)26-17-18-27(39-5)28(21-26)40-6/h7-18,21,23H,19-20,22H2,1-6H3,(H,32,36)/t23-/m1/s1
InChIKeyQBIVIKBUSXKJBX-HSZRJFAPSA-N
MW581.74 g/mol
LogP4.27
Rot. Bonds12

About (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 125058501) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID125058501
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC Name(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2)cc1OC
InChIInChI=1S/C31H39N3O6S/c1-23(30(36)32-31(2,3)4)33(20-19-24-13-9-7-10-14-24)29(35)22-34(25-15-11-8-12-16-25)41(37,38)26-17-18-27(39-5)28(21-26)40-6/h7-18,21,23H,19-20,22H2,1-6H3,(H,32,36)/t23-/m1/s1
InChIKeyQBIVIKBUSXKJBX-HSZRJFAPSA-N
XLogP4.27
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132746052
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533490
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533499
(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519441
(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125097773
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132750405
N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742315
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125060910
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532727
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723526
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 125056547
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125057772

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 125058501) is (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2)cc1OC.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is QBIVIKBUSXKJBX-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-23(30(36)32-31(2,3)4)33(20-19-24-13-9-7-10-14-24)29(35)22-34(25-15-11-8-12-16-25)41(37,38)26-17-18-27(39-5)28(21-26)40-6/h7-18,21,23H,19-20,22H2,1-6H3,(H,32,36)/t23-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 581.74 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 125058501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).