(5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C32H41N3O6S — CID 146000149

IUPAC(5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@H](N)CC[C@@H]3O)cc1
InChIInChI=1S/C32H41N3O6S/c1-21(2)19-35(42(39,40)25-12-10-24(41-3)11-13-25)20-31(37)29(17-22-7-5-4-6-8-22)34-32(38)23-9-14-26-27(18-23)28(33)15-16-30(26)36/h4-14,18,21,28-31,36-37H,15-17,19-20,33H2,1-3H3,(H,34,38)/t28-,29+,30+,31-/m1/s1
InChIKeyDYNMIECQBOGBES-QNRWOPMTSA-N
MW595.76 g/mol
LogP3.57
Rot. Bonds12

About (5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

(5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 146000149) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is (5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name(5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID146000149
Molecular FormulaC32H41N3O6S
Molecular Weight595.76 g/mol
Exact Mass595.27
IUPAC Name(5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@H](N)CC[C@@H]3O)cc1
InChIInChI=1S/C32H41N3O6S/c1-21(2)19-35(42(39,40)25-12-10-24(41-3)11-13-25)20-31(37)29(17-22-7-5-4-6-8-22)34-32(38)23-9-14-26-27(18-23)28(33)15-16-30(26)36/h4-14,18,21,28-31,36-37H,15-17,19-20,33H2,1-3H3,(H,34,38)/t28-,29+,30+,31-/m1/s1
InChIKeyDYNMIECQBOGBES-QNRWOPMTSA-N
XLogP3.57
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.76
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide
CID 44581977
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide
CID 176513917
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 75985346
N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 54511026
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 5276500
methyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 20723650
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide
CID 75986261
(1-oxidopyridin-1-ium-3-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54539191

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of (5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 146000149) is (5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for (5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for (5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@H](N)CC[C@@H]3O)cc1.
What is the InChIKey of (5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is DYNMIECQBOGBES-QNRWOPMTSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-21(2)19-35(42(39,40)25-12-10-24(41-3)11-13-25)20-31(37)29(17-22-7-5-4-6-8-22)34-32(38)23-9-14-26-27(18-23)28(33)15-16-30(26)36/h4-14,18,21,28-31,36-37H,15-17,19-20,33H2,1-3H3,(H,34,38)/t28-,29+,30+,31-/m1/s1.
What are the key properties of (5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
(5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 595.76 g/mol, XLogP of 3.57, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-amino-5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 146000149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).