2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid

C31H37N3O7S — CID 69102925

IUPAC2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid
SMILESCS(=O)(=O)NC(=O)Cc1ccc(-c2ccc(CCN(C[C@@H](O)c3cccnc3)C(=O)O)cc2)cc1OC1CCCCC1
InChIInChI=1S/C31H37N3O7S/c1-42(39,40)33-30(36)19-25-14-13-24(18-29(25)41-27-7-3-2-4-8-27)23-11-9-22(10-12-23)15-17-34(31(37)38)21-28(35)26-6-5-16-32-20-26/h5-6,9-14,16,18,20,27-28,35H,2-4,7-8,15,17,19,21H2,1H3,(H,33,36)(H,37,38)/t28-/m1/s1
InChIKeyFMOPPPYTNXGJBD-MUUNZHRXSA-N
MW595.72 g/mol
LogP4.33
Rot. Bonds12

About 2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid

2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid (PubChem CID 69102925) has the molecular formula C31H37N3O7S and a molecular weight of 595.72 g/mol. Its IUPAC name is 2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid.

Molecular Properties

Compound Name2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid
PubChem CID69102925
Molecular FormulaC31H37N3O7S
Molecular Weight595.72 g/mol
Exact Mass595.24
IUPAC Name2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid
SMILESCS(=O)(=O)NC(=O)Cc1ccc(-c2ccc(CCN(C[C@@H](O)c3cccnc3)C(=O)O)cc2)cc1OC1CCCCC1
InChIInChI=1S/C31H37N3O7S/c1-42(39,40)33-30(36)19-25-14-13-24(18-29(25)41-27-7-3-2-4-8-27)23-11-9-22(10-12-23)15-17-34(31(37)38)21-28(35)26-6-5-16-32-20-26/h5-6,9-14,16,18,20,27-28,35H,2-4,7-8,15,17,19,21H2,1H3,(H,33,36)(H,37,38)/t28-/m1/s1
InChIKeyFMOPPPYTNXGJBD-MUUNZHRXSA-N
XLogP4.33
TPSA146.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid?
The IUPAC name of 2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid (CID 69102925) is 2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid.
What is the SMILES notation for 2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid?
The canonical SMILES for 2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid is CS(=O)(=O)NC(=O)Cc1ccc(-c2ccc(CCN(C[C@@H](O)c3cccnc3)C(=O)O)cc2)cc1OC1CCCCC1.
What is the InChIKey of 2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid?
The InChIKey is FMOPPPYTNXGJBD-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H37N3O7S/c1-42(39,40)33-30(36)19-25-14-13-24(18-29(25)41-27-7-3-2-4-8-27)23-11-9-22(10-12-23)15-17-34(31(37)38)21-28(35)26-6-5-16-32-20-26/h5-6,9-14,16,18,20,27-28,35H,2-4,7-8,15,17,19,21H2,1H3,(H,33,36)(H,37,38)/t28-/m1/s1.
What are the key properties of 2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid?
2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid has a molecular weight of 595.72 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid is sourced from PubChem (CID 69102925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).