[(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid

C27H37N3O7S — CID 67169990

IUPAC[(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)NC2CCN([C@H](C3CCOC3)[C@H](O)[C@H](Cc3ccccc3)NC(=O)O)CC2)cc1
InChIInChI=1S/C27H37N3O7S/c1-36-22-7-9-23(10-8-22)38(34,35)29-21-11-14-30(15-12-21)25(20-13-16-37-18-20)26(31)24(28-27(32)33)17-19-5-3-2-4-6-19/h2-10,20-21,24-26,28-29,31H,11-18H2,1H3,(H,32,33)/t20?,24-,25+,26+/m0/s1
InChIKeyIJHDLJWZRQYTAP-HEPOIJRFSA-N
MW547.67 g/mol
LogP2.08
Rot. Bonds11

About [(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid

[(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid (PubChem CID 67169990) has the molecular formula C27H37N3O7S and a molecular weight of 547.67 g/mol. Its IUPAC name is [(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid
PubChem CID67169990
Molecular FormulaC27H37N3O7S
Molecular Weight547.67 g/mol
Exact Mass547.24
IUPAC Name[(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)NC2CCN([C@H](C3CCOC3)[C@H](O)[C@H](Cc3ccccc3)NC(=O)O)CC2)cc1
InChIInChI=1S/C27H37N3O7S/c1-36-22-7-9-23(10-8-22)38(34,35)29-21-11-14-30(15-12-21)25(20-13-16-37-18-20)26(31)24(28-27(32)33)17-19-5-3-2-4-6-19/h2-10,20-21,24-26,28-29,31H,11-18H2,1H3,(H,32,33)/t20?,24-,25+,26+/m0/s1
InChIKeyIJHDLJWZRQYTAP-HEPOIJRFSA-N
XLogP2.08
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69222762
4-methoxy-N-[1-(2-phenoxypropanoyl)piperidin-4-yl]benzenesulfonamide
CID 50823767
4-methoxy-N-(1-propanoylpiperidin-4-yl)benzenesulfonamide
CID 110819170
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide
CID 75986261
N-[1-[2-(4-methoxyphenoxy)propanoyl]piperidin-4-yl]benzenesulfonamide
CID 55504753
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 50823745
N-[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 50823527
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69222066
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
4-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808728
tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69224845

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid (CID 67169990) is [(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid is COc1ccc(S(=O)(=O)NC2CCN([C@H](C3CCOC3)[C@H](O)[C@H](Cc3ccccc3)NC(=O)O)CC2)cc1.
What is the InChIKey of [(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is IJHDLJWZRQYTAP-HEPOIJRFSA-N. The full InChI is InChI=1S/C27H37N3O7S/c1-36-22-7-9-23(10-8-22)38(34,35)29-21-11-14-30(15-12-21)25(20-13-16-37-18-20)26(31)24(28-27(32)33)17-19-5-3-2-4-6-19/h2-10,20-21,24-26,28-29,31H,11-18H2,1H3,(H,32,33)/t20?,24-,25+,26+/m0/s1.
What are the key properties of [(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 547.67 g/mol, XLogP of 2.08, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67169990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).