2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide

C32H37N3O6S — CID 11577915

IUPAC2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide
SMILESCC(C)(Cc1cccc(CC(=O)NCc2ccc3cc(O)ccc3c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C32H37N3O6S/c1-32(2,34-20-30(38)26-10-12-29(37)28(17-26)35-42(3,40)41)18-22-6-4-5-21(13-22)15-31(39)33-19-23-7-8-25-16-27(36)11-9-24(25)14-23/h4-14,16-17,30,34-38H,15,18-20H2,1-3H3,(H,33,39)/t30-/m0/s1
InChIKeyFJTDUQZQFNOEFI-PMERELPUSA-N
MW591.73 g/mol
LogP4.13
Rot. Bonds12

About 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide

2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide (PubChem CID 11577915) has the molecular formula C32H37N3O6S and a molecular weight of 591.73 g/mol. Its IUPAC name is 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide
PubChem CID11577915
Molecular FormulaC32H37N3O6S
Molecular Weight591.73 g/mol
Exact Mass591.24
IUPAC Name2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide
SMILESCC(C)(Cc1cccc(CC(=O)NCc2ccc3cc(O)ccc3c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C32H37N3O6S/c1-32(2,34-20-30(38)26-10-12-29(37)28(17-26)35-42(3,40)41)18-22-6-4-5-21(13-22)15-31(39)33-19-23-7-8-25-16-27(36)11-9-24(25)14-23/h4-14,16-17,30,34-38H,15,18-20H2,1-3H3,(H,33,39)/t30-/m0/s1
InChIKeyFJTDUQZQFNOEFI-PMERELPUSA-N
XLogP4.13
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 54.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide?
The IUPAC name of 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide (CID 11577915) is 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide is CC(C)(Cc1cccc(CC(=O)NCc2ccc3cc(O)ccc3c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide?
The InChIKey is FJTDUQZQFNOEFI-PMERELPUSA-N. The full InChI is InChI=1S/C32H37N3O6S/c1-32(2,34-20-30(38)26-10-12-29(37)28(17-26)35-42(3,40)41)18-22-6-4-5-21(13-22)15-31(39)33-19-23-7-8-25-16-27(36)11-9-24(25)14-23/h4-14,16-17,30,34-38H,15,18-20H2,1-3H3,(H,33,39)/t30-/m0/s1.
What are the key properties of 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide?
2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide has a molecular weight of 591.73 g/mol, XLogP of 4.13, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide is sourced from PubChem (CID 11577915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).