(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

C27H35Cl2N3O5S — CID 100590781

IUPAC(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C27H35Cl2N3O5S/c1-4-23(27(34)30-20-11-6-5-7-12-20)31(17-19-10-8-13-21(16-19)37-2)25(33)18-32(38(3,35)36)24-15-9-14-22(28)26(24)29/h8-10,13-16,20,23H,4-7,11-12,17-18H2,1-3H3,(H,30,34)/t23-/m1/s1
InChIKeyDFUAYUYVRLKTRM-HSZRJFAPSA-N
MW584.57 g/mol
LogP5.02
Rot. Bonds11

About (2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 100590781) has the molecular formula C27H35Cl2N3O5S and a molecular weight of 584.57 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID100590781
Molecular FormulaC27H35Cl2N3O5S
Molecular Weight584.57 g/mol
Exact Mass583.17
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C27H35Cl2N3O5S/c1-4-23(27(34)30-20-11-6-5-7-12-20)31(17-19-10-8-13-21(16-19)37-2)25(33)18-32(38(3,35)36)24-15-9-14-22(28)26(24)29/h8-10,13-16,20,23H,4-7,11-12,17-18H2,1-3H3,(H,30,34)/t23-/m1/s1
InChIKeyDFUAYUYVRLKTRM-HSZRJFAPSA-N
XLogP5.02
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125086634
N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261418
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132628502
N-cyclopentyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132623666
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590744
N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132631054
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084745
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637660
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132629613
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100590234
(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590312
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212738

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 100590781) is (2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is DFUAYUYVRLKTRM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35Cl2N3O5S/c1-4-23(27(34)30-20-11-6-5-7-12-20)31(17-19-10-8-13-21(16-19)37-2)25(33)18-32(38(3,35)36)24-15-9-14-22(28)26(24)29/h8-10,13-16,20,23H,4-7,11-12,17-18H2,1-3H3,(H,30,34)/t23-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 584.57 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100590781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).