N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C37H43N3O5S — CID 133227827

IUPACN-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H43N3O5S/c1-6-29(4)38-37(42)35(23-30-11-8-7-9-12-30)39(25-31-19-15-27(2)16-20-31)36(41)26-40(32-13-10-14-33(24-32)45-5)46(43,44)34-21-17-28(3)18-22-34/h7-22,24,29,35H,6,23,25-26H2,1-5H3,(H,38,42)
InChIKeyJZEGOSLGFCAXBH-UHFFFAOYSA-N
MW641.83 g/mol
LogP6.06
Rot. Bonds14

About N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133227827) has the molecular formula C37H43N3O5S and a molecular weight of 641.83 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133227827
Molecular FormulaC37H43N3O5S
Molecular Weight641.83 g/mol
Exact Mass641.29
IUPAC NameN-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H43N3O5S/c1-6-29(4)38-37(42)35(23-30-11-8-7-9-12-30)39(25-31-19-15-27(2)16-20-31)36(41)26-40(32-13-10-14-33(24-32)45-5)46(43,44)34-21-17-28(3)18-22-34/h7-22,24,29,35H,6,23,25-26H2,1-5H3,(H,38,42)
InChIKeyJZEGOSLGFCAXBH-UHFFFAOYSA-N
XLogP6.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125104454
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133221234
N-butan-2-yl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227862
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133220893
N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227929
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125109414
N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227833
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100744367
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125075457
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100710579
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125110363
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132637988

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133227827) is N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is JZEGOSLGFCAXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O5S/c1-6-29(4)38-37(42)35(23-30-11-8-7-9-12-30)39(25-31-19-15-27(2)16-20-31)36(41)26-40(32-13-10-14-33(24-32)45-5)46(43,44)34-21-17-28(3)18-22-34/h7-22,24,29,35H,6,23,25-26H2,1-5H3,(H,38,42).
What are the key properties of N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 641.83 g/mol, XLogP of 6.06, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).