(E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C31H40N4O4S — CID 10745533

IUPAC(E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
SMILESCN(CCc1ccccc1NS(C)(=O)=O)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C31H40N4O4S/c1-31(2,32)19-10-15-29(36)35(4)28(22-23-16-17-24-11-6-7-13-26(24)21-23)30(37)34(3)20-18-25-12-8-9-14-27(25)33-40(5,38)39/h6-17,21,28,33H,18-20,22,32H2,1-5H3/b15-10+/t28-/m1/s1
InChIKeyBOSXPQNYNMINOQ-MGUPHCMFSA-N
MW564.75 g/mol
LogP3.97
Rot. Bonds12

About (E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 10745533) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
PubChem CID10745533
Molecular FormulaC31H40N4O4S
Molecular Weight564.75 g/mol
Exact Mass564.28
IUPAC Name(E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
SMILESCN(CCc1ccccc1NS(C)(=O)=O)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C31H40N4O4S/c1-31(2,32)19-10-15-29(36)35(4)28(22-23-16-17-24-11-6-7-13-26(24)21-23)30(37)34(3)20-18-25-12-8-9-14-27(25)33-40(5,38)39/h6-17,21,28,33H,18-20,22,32H2,1-5H3/b15-10+/t28-/m1/s1
InChIKeyBOSXPQNYNMINOQ-MGUPHCMFSA-N
XLogP3.97
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.75
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The IUPAC name of (E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 10745533) is (E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.
What is the SMILES notation for (E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The canonical SMILES for (E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CN(CCc1ccccc1NS(C)(=O)=O)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N.
What is the InChIKey of (E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The InChIKey is BOSXPQNYNMINOQ-MGUPHCMFSA-N. The full InChI is InChI=1S/C31H40N4O4S/c1-31(2,32)19-10-15-29(36)35(4)28(22-23-16-17-24-11-6-7-13-26(24)21-23)30(37)34(3)20-18-25-12-8-9-14-27(25)33-40(5,38)39/h6-17,21,28,33H,18-20,22,32H2,1-5H3/b15-10+/t28-/m1/s1.
What are the key properties of (E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
(E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 564.75 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-N-[(2R)-1-[2-[2-(methanesulfonamido)phenyl]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 10745533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).