(3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide

C25H35N3O6S — CID 163408816

IUPAC(3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C25H35N3O6S/c1-18(2)15-28(35(32,33)21-10-8-20(29)9-11-21)16-24(30)22(14-19-6-4-3-5-7-19)27-25(31)23-17-34-13-12-26-23/h3-11,18,22-24,26,29-30H,12-17H2,1-2H3,(H,27,31)/t22-,23-,24+/m0/s1
InChIKeyQSIGJISDQQMQLD-KMDXXIMOSA-N
MW505.64 g/mol
LogP1.12
Rot. Bonds11

About (3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide

(3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide (PubChem CID 163408816) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is (3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide
PubChem CID163408816
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Name(3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C25H35N3O6S/c1-18(2)15-28(35(32,33)21-10-8-20(29)9-11-21)16-24(30)22(14-19-6-4-3-5-7-19)27-25(31)23-17-34-13-12-26-23/h3-11,18,22-24,26,29-30H,12-17H2,1-2H3,(H,27,31)/t22-,23-,24+/m0/s1
InChIKeyQSIGJISDQQMQLD-KMDXXIMOSA-N
XLogP1.12
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide (CID 163408816) is (3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of (3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide?
The InChIKey is QSIGJISDQQMQLD-KMDXXIMOSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(32,33)21-10-8-20(29)9-11-21)16-24(30)22(14-19-6-4-3-5-7-19)27-25(31)23-17-34-13-12-26-23/h3-11,18,22-24,26,29-30H,12-17H2,1-2H3,(H,27,31)/t22-,23-,24+/m0/s1.
What are the key properties of (3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide?
(3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 1.12, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]morpholine-3-carboxamide is sourced from PubChem (CID 163408816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).