(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C31H39N3O5S — CID 125070401

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O5S/c1-6-24(4)32-31(36)28(7-2)33(21-25-15-13-16-26(20-25)39-5)30(35)22-34(29-19-12-11-14-23(29)3)40(37,38)27-17-9-8-10-18-27/h8-20,24,28H,6-7,21-22H2,1-5H3,(H,32,36)/t24-,28-/m0/s1
InChIKeyCHIIFTAGGGVUOC-CUBQBAPOSA-N
MW565.74 g/mol
LogP4.92
Rot. Bonds13

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 125070401) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID125070401
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O5S/c1-6-24(4)32-31(36)28(7-2)33(21-25-15-13-16-26(20-25)39-5)30(35)22-34(29-19-12-11-14-23(29)3)40(37,38)27-17-9-8-10-18-27/h8-20,24,28H,6-7,21-22H2,1-5H3,(H,32,36)/t24-,28-/m0/s1
InChIKeyCHIIFTAGGGVUOC-CUBQBAPOSA-N
XLogP4.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132745481
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125096840
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132726522
(2R)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100744871
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125104115
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132738236
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125082683
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125071679
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100601943
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125077820
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125106111
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125092156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 125070401) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is CHIIFTAGGGVUOC-CUBQBAPOSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-6-24(4)32-31(36)28(7-2)33(21-25-15-13-16-26(20-25)39-5)30(35)22-34(29-19-12-11-14-23(29)3)40(37,38)27-17-9-8-10-18-27/h8-20,24,28H,6-7,21-22H2,1-5H3,(H,32,36)/t24-,28-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 565.74 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 125070401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).