3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide

C35H45N3O8S — CID 122192973

IUPAC3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide
SMILESCOC[C@H]1C[C@H](O)CN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C35H45N3O8S/c1-24(2)20-37(47(43,44)31-15-13-30(46-4)14-16-31)22-33(40)32(17-25-9-6-5-7-10-25)36-34(41)26-11-8-12-27(18-26)35(42)38-21-29(39)19-28(38)23-45-3/h5-16,18,24,28-29,32-33,39-40H,17,19-23H2,1-4H3,(H,36,41)/t28-,29+,32+,33-/m1/s1
InChIKeyOYZOUBMNHVIJTE-PPYDQSFFSA-N
MW667.83 g/mol
LogP2.97
Rot. Bonds15

About 3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide

3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide (PubChem CID 122192973) has the molecular formula C35H45N3O8S and a molecular weight of 667.83 g/mol. Its IUPAC name is 3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide
PubChem CID122192973
Molecular FormulaC35H45N3O8S
Molecular Weight667.83 g/mol
Exact Mass667.29
IUPAC Name3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide
SMILESCOC[C@H]1C[C@H](O)CN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C35H45N3O8S/c1-24(2)20-37(47(43,44)31-15-13-30(46-4)14-16-31)22-33(40)32(17-25-9-6-5-7-10-25)36-34(41)26-11-8-12-27(18-26)35(42)38-21-29(39)19-28(38)23-45-3/h5-16,18,24,28-29,32-33,39-40H,17,19-23H2,1-4H3,(H,36,41)/t28-,29+,32+,33-/m1/s1
InChIKeyOYZOUBMNHVIJTE-PPYDQSFFSA-N
XLogP2.97
TPSA145.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.83
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide (CID 122192973) is 3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for 3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide is COC[C@H]1C[C@H](O)CN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of 3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide?
The InChIKey is OYZOUBMNHVIJTE-PPYDQSFFSA-N. The full InChI is InChI=1S/C35H45N3O8S/c1-24(2)20-37(47(43,44)31-15-13-30(46-4)14-16-31)22-33(40)32(17-25-9-6-5-7-10-25)36-34(41)26-11-8-12-27(18-26)35(42)38-21-29(39)19-28(38)23-45-3/h5-16,18,24,28-29,32-33,39-40H,17,19-23H2,1-4H3,(H,36,41)/t28-,29+,32+,33-/m1/s1.
What are the key properties of 3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide?
3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide has a molecular weight of 667.83 g/mol, XLogP of 2.97, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 122192973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).