N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide

C33H48N4O8S — CID 134815309

IUPACN-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C33H48N4O8S/c1-25(2)19-37(46(42,43)29-10-8-27(23-38)9-11-29)20-31(39)30(18-26-6-4-3-5-7-26)34-32(40)21-36(28-12-15-45-24-28)22-33(41)35-13-16-44-17-14-35/h3-11,25,28,30-31,38-39H,12-24H2,1-2H3,(H,34,40)/t28-,30-,31+/m0/s1
InChIKeyQMSBAMVXCTWRCE-LHGWWSMPSA-N
MW660.83 g/mol
LogP0.86
Rot. Bonds16

About N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide

N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide (PubChem CID 134815309) has the molecular formula C33H48N4O8S and a molecular weight of 660.83 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide
PubChem CID134815309
Molecular FormulaC33H48N4O8S
Molecular Weight660.83 g/mol
Exact Mass660.32
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C33H48N4O8S/c1-25(2)19-37(46(42,43)29-10-8-27(23-38)9-11-29)20-31(39)30(18-26-6-4-3-5-7-26)34-32(40)21-36(28-12-15-45-24-28)22-33(41)35-13-16-44-17-14-35/h3-11,25,28,30-31,38-39H,12-24H2,1-2H3,(H,34,40)/t28-,30-,31+/m0/s1
InChIKeyQMSBAMVXCTWRCE-LHGWWSMPSA-N
XLogP0.86
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.83
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide (CID 134815309) is N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide?
The InChIKey is QMSBAMVXCTWRCE-LHGWWSMPSA-N. The full InChI is InChI=1S/C33H48N4O8S/c1-25(2)19-37(46(42,43)29-10-8-27(23-38)9-11-29)20-31(39)30(18-26-6-4-3-5-7-26)34-32(40)21-36(28-12-15-45-24-28)22-33(41)35-13-16-44-17-14-35/h3-11,25,28,30-31,38-39H,12-24H2,1-2H3,(H,34,40)/t28-,30-,31+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide?
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide has a molecular weight of 660.83 g/mol, XLogP of 0.86, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide is sourced from PubChem (CID 134815309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).