(E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide

C33H46N4O3 — CID 149165809

IUPAC(E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide
SMILESCN(C)C(=O)[C@@H](CC1C=CC=CC1)N(C)C(=O)[C@@H](CC1=CC2CC=CC=C2C=C1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C33H46N4O3/c1-33(2,34)20-12-17-30(38)36(5)29(23-25-18-19-26-15-10-11-16-27(26)21-25)32(40)37(6)28(31(39)35(3)4)22-24-13-8-7-9-14-24/h7-13,15,17-19,21,24,27-29H,14,16,20,22-23,34H2,1-6H3/b17-12+/t24?,27?,28-,29-/m1/s1
InChIKeyWYBUALQFHCQDDE-GRFQQZAKSA-N
MW546.76 g/mol
LogP4.32
Rot. Bonds11

About (E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide

(E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide (PubChem CID 149165809) has the molecular formula C33H46N4O3 and a molecular weight of 546.76 g/mol. Its IUPAC name is (E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide
PubChem CID149165809
Molecular FormulaC33H46N4O3
Molecular Weight546.76 g/mol
Exact Mass546.36
IUPAC Name(E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide
SMILESCN(C)C(=O)[C@@H](CC1C=CC=CC1)N(C)C(=O)[C@@H](CC1=CC2CC=CC=C2C=C1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C33H46N4O3/c1-33(2,34)20-12-17-30(38)36(5)29(23-25-18-19-26-15-10-11-16-27(26)21-25)32(40)37(6)28(31(39)35(3)4)22-24-13-8-7-9-14-24/h7-13,15,17-19,21,24,27-29H,14,16,20,22-23,34H2,1-6H3/b17-12+/t24?,27?,28-,29-/m1/s1
InChIKeyWYBUALQFHCQDDE-GRFQQZAKSA-N
XLogP4.32
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide?
The IUPAC name of (E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide (CID 149165809) is (E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide.
What is the SMILES notation for (E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide?
The canonical SMILES for (E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide is CN(C)C(=O)[C@@H](CC1C=CC=CC1)N(C)C(=O)[C@@H](CC1=CC2CC=CC=C2C=C1)N(C)C(=O)/C=C/CC(C)(C)N.
What is the InChIKey of (E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide?
The InChIKey is WYBUALQFHCQDDE-GRFQQZAKSA-N. The full InChI is InChI=1S/C33H46N4O3/c1-33(2,34)20-12-17-30(38)36(5)29(23-25-18-19-26-15-10-11-16-27(26)21-25)32(40)37(6)28(31(39)35(3)4)22-24-13-8-7-9-14-24/h7-13,15,17-19,21,24,27-29H,14,16,20,22-23,34H2,1-6H3/b17-12+/t24?,27?,28-,29-/m1/s1.
What are the key properties of (E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide?
(E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide has a molecular weight of 546.76 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2R)-3-(8,8a-dihydronaphthalen-2-yl)-1-[[(2R)-3-cyclohexa-2,4-dien-1-yl-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-5-amino-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 149165809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).