(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide

C29H31Cl4N3O4S — CID 100597290

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H31Cl4N3O4S/c1-5-19(3)34-29(38)20(4)35(16-23-24(30)7-6-8-25(23)31)28(37)17-36(21-11-14-26(32)27(33)15-21)41(39,40)22-12-9-18(2)10-13-22/h6-15,19-20H,5,16-17H2,1-4H3,(H,34,38)/t19-,20+/m0/s1
InChIKeyVAWZHOOEMVKYCY-VQTJNVASSA-N
MW659.46 g/mol
LogP7.14
Rot. Bonds11

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide (PubChem CID 100597290) has the molecular formula C29H31Cl4N3O4S and a molecular weight of 659.46 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
PubChem CID100597290
Molecular FormulaC29H31Cl4N3O4S
Molecular Weight659.46 g/mol
Exact Mass657.08
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H31Cl4N3O4S/c1-5-19(3)34-29(38)20(4)35(16-23-24(30)7-6-8-25(23)31)28(37)17-36(21-11-14-26(32)27(33)15-21)41(39,40)22-12-9-18(2)10-13-22/h6-15,19-20H,5,16-17H2,1-4H3,(H,34,38)/t19-,20+/m0/s1
InChIKeyVAWZHOOEMVKYCY-VQTJNVASSA-N
XLogP7.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.46
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125106236
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 125106549
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125106356
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132758721
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125094639
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125103321
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133225808
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100530347
2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132758108
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045466
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125103797
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573652

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide (CID 100597290) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The InChIKey is VAWZHOOEMVKYCY-VQTJNVASSA-N. The full InChI is InChI=1S/C29H31Cl4N3O4S/c1-5-19(3)34-29(38)20(4)35(16-23-24(30)7-6-8-25(23)31)28(37)17-36(21-11-14-26(32)27(33)15-21)41(39,40)22-12-9-18(2)10-13-22/h6-15,19-20H,5,16-17H2,1-4H3,(H,34,38)/t19-,20+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide has a molecular weight of 659.46 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100597290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).