(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

C32H41N3O5S — CID 125070106

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O5S/c1-6-24(4)33-32(37)29(8-3)34(22-25-18-20-27(40-5)21-19-25)31(36)23-35(30-17-13-12-14-26(30)7-2)41(38,39)28-15-10-9-11-16-28/h9-21,24,29H,6-8,22-23H2,1-5H3,(H,33,37)/t24-,29+/m1/s1
InChIKeyCDWOFRXJOZZWOD-GIGWZHCTSA-N
MW579.76 g/mol
LogP5.18
Rot. Bonds14

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 125070106) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID125070106
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O5S/c1-6-24(4)33-32(37)29(8-3)34(22-25-18-20-27(40-5)21-19-25)31(36)23-35(30-17-13-12-14-26(30)7-2)41(38,39)28-15-10-9-11-16-28/h9-21,24,29H,6-8,22-23H2,1-5H3,(H,33,37)/t24-,29+/m1/s1
InChIKeyCDWOFRXJOZZWOD-GIGWZHCTSA-N
XLogP5.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132749254
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125081905
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125087121
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125106328
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125092153
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 100643302
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101695
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132755365
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132750280
N-butan-2-yl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132746448
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide
CID 100727865
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100611180

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 125070106) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is CDWOFRXJOZZWOD-GIGWZHCTSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-6-24(4)33-32(37)29(8-3)34(22-25-18-20-27(40-5)21-19-25)31(36)23-35(30-17-13-12-14-26(30)7-2)41(38,39)28-15-10-9-11-16-28/h9-21,24,29H,6-8,22-23H2,1-5H3,(H,33,37)/t24-,29+/m1/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 579.76 g/mol, XLogP of 5.18, 14 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-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 125070106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).