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

C33H41N3O7S — CID 122192961

IUPACN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C33H41N3O7S/c1-24(2)22-36(44(40,41)29-14-12-28(42-3)13-15-29)23-31(37)30(20-25-8-5-4-6-9-25)34-32(38)26-10-7-11-27(21-26)33(39)35-16-18-43-19-17-35/h4-15,21,24,30-31,37H,16-20,22-23H2,1-3H3,(H,34,38)/t30-,31+/m0/s1
InChIKeyNTWNLXASNQVVHI-IOWSJCHKSA-N
MW623.77 g/mol
LogP3.22
Rot. Bonds13

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

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide (PubChem CID 122192961) has the molecular formula C33H41N3O7S and a molecular weight of 623.77 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide
PubChem CID122192961
Molecular FormulaC33H41N3O7S
Molecular Weight623.77 g/mol
Exact Mass623.27
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C33H41N3O7S/c1-24(2)22-36(44(40,41)29-14-12-28(42-3)13-15-29)23-31(37)30(20-25-8-5-4-6-9-25)34-32(38)26-10-7-11-27(21-26)33(39)35-16-18-43-19-17-35/h4-15,21,24,30-31,37H,16-20,22-23H2,1-3H3,(H,34,38)/t30-,31+/m0/s1
InChIKeyNTWNLXASNQVVHI-IOWSJCHKSA-N
XLogP3.22
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.77
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-Hydroxy-N-[(2s,3r)-3-Hydroxy-4-{[(4-Methoxyphenyl)sulfonyl](2-Methylpropyl)amino}-1-Phenylbutan-2-Yl]benzamide
CID 44581950
tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate
CID 134822000
3-[({(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}amino)(Hydroxy)methyl]-N,N-Dipropylbenzamide
CID 449107
N-(cyclopentylmethyl)-N-[(2S)-3-[(2R,5S)-2,5-dibenzyl-3-oxo-morpholin-4-yl]-2-hydroxy-propyl]-4-methoxy-benzenesulfonamide
CID 16074383
morpholinone scaffold B
CID 23644805
tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 134822001
N-[(2s,3r)-4-{(Cyclohexylmethyl)[(4-Methoxyphenyl)sulfonyl]amino}-3-Hydroxy-1-Phenylbutan-2-Yl]-3-Hydroxybenzamide
CID 56973522
3-Hydroxy-N-[(2s,3r)-3-Hydroxy-4-{[(4-Methoxyphenyl)sulfonyl](3-Phenylpropyl)amino}-1-Phenylbutan-2-Yl]benzamide
CID 56973523
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)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 122192962
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
3-[(2R,4R)-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 122192975

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide (CID 122192961) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide?
The InChIKey is NTWNLXASNQVVHI-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H41N3O7S/c1-24(2)22-36(44(40,41)29-14-12-28(42-3)13-15-29)23-31(37)30(20-25-8-5-4-6-9-25)34-32(38)26-10-7-11-27(21-26)33(39)35-16-18-43-19-17-35/h4-15,21,24,30-31,37H,16-20,22-23H2,1-3H3,(H,34,38)/t30-,31+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide?
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide has a molecular weight of 623.77 g/mol, XLogP of 3.22, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(morpholine-4-carbonyl)benzamide is sourced from PubChem (CID 122192961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).