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

C30H45N3O7S — CID 134815213

IUPACN-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide
SMILESCOCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)[C@H]1CCOC1
InChIInChI=1S/C30H45N3O7S/c1-23(2)18-33(41(37,38)27-11-9-25(21-34)10-12-27)19-29(35)28(17-24-7-5-4-6-8-24)31-30(36)20-32(14-16-39-3)26-13-15-40-22-26/h4-12,23,26,28-29,34-35H,13-22H2,1-3H3,(H,31,36)/t26-,28-,29+/m0/s1
InChIKeyXLKZQZDNHOMDBH-PIZZNKLWSA-N
MW591.77 g/mol
LogP1.65
Rot. Bonds17

About N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(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-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide (PubChem CID 134815213) has the molecular formula C30H45N3O7S and a molecular weight of 591.77 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-methoxyethyl-[(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-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide
PubChem CID134815213
Molecular FormulaC30H45N3O7S
Molecular Weight591.77 g/mol
Exact Mass591.30
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide
SMILESCOCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)[C@H]1CCOC1
InChIInChI=1S/C30H45N3O7S/c1-23(2)18-33(41(37,38)27-11-9-25(21-34)10-12-27)19-29(35)28(17-24-7-5-4-6-8-24)31-30(36)20-32(14-16-39-3)26-13-15-40-22-26/h4-12,23,26,28-29,34-35H,13-22H2,1-3H3,(H,31,36)/t26-,28-,29+/m0/s1
InChIKeyXLKZQZDNHOMDBH-PIZZNKLWSA-N
XLogP1.65
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.77
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-methoxyethyl-[(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-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide (CID 134815213) is N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(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-methoxyethyl-[(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-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide is COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)[C@H]1CCOC1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide?
The InChIKey is XLKZQZDNHOMDBH-PIZZNKLWSA-N. The full InChI is InChI=1S/C30H45N3O7S/c1-23(2)18-33(41(37,38)27-11-9-25(21-34)10-12-27)19-29(35)28(17-24-7-5-4-6-8-24)31-30(36)20-32(14-16-39-3)26-13-15-40-22-26/h4-12,23,26,28-29,34-35H,13-22H2,1-3H3,(H,31,36)/t26-,28-,29+/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-methoxyethyl-[(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-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide has a molecular weight of 591.77 g/mol, XLogP of 1.65, 17 rotatable bonds, 3 hydrogen bond donors, and 8 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-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide is sourced from PubChem (CID 134815213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).