3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide

C18H27N3O4 — CID 70322009

IUPAC3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide
SMILESCCCC(N)C(=O)C(=O)NCC(=O)NC(C(C)=O)C1=C[C@H](C)CC=C1
InChIInChI=1S/C18H27N3O4/c1-4-6-14(19)17(24)18(25)20-10-15(23)21-16(12(3)22)13-8-5-7-11(2)9-13/h5,8-9,11,14,16H,4,6-7,10,19H2,1-3H3,(H,20,25)(H,21,23)/t11-,14?,16?/m1/s1
InChIKeyKAJGNNAMRQFNNF-OLQXHTCTSA-N
MW349.43 g/mol
LogP0.40
Rot. Bonds9

About 3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide

3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide (PubChem CID 70322009) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide.

Molecular Properties

Compound Name3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide
PubChem CID70322009
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide
SMILESCCCC(N)C(=O)C(=O)NCC(=O)NC(C(C)=O)C1=C[C@H](C)CC=C1
InChIInChI=1S/C18H27N3O4/c1-4-6-14(19)17(24)18(25)20-10-15(23)21-16(12(3)22)13-8-5-7-11(2)9-13/h5,8-9,11,14,16H,4,6-7,10,19H2,1-3H3,(H,20,25)(H,21,23)/t11-,14?,16?/m1/s1
InChIKeyKAJGNNAMRQFNNF-OLQXHTCTSA-N
XLogP0.40
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-oxo-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
CID 70315122
3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxohexanamide
CID 70321456
2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 143418775
3-amino-2-oxo-N-propylhexanamide
CID 88906277
3-amino-N-methyl-2-oxohexanamide
CID 89245081
3-amino-N-(3-methylbutyl)-2-oxohexanamide;ethane
CID 143418717
2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate
CID 70318679
tert-butyl 2-[(3-amino-2-oxohexanoyl)amino]-2-phenylacetate
CID 70838359
3-amino-N-methyl-2-oxohexanamide;ethane;molecular hydrogen
CID 145466676
3-amino-2-hydroxy-N-[2-oxo-2-(1-phenylethylamino)ethyl]hexanamide;3-amino-2-oxo-N-[2-oxo-2-(1-phenylethylamino)ethyl]hexanamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-oxo-2-(1-phenylethylamino)ethyl]hexanamide;3-methyl-2-oxo-N-[2-oxo-2-(1-phenylethylamino)ethyl]hexanamide
CID 91486659
3-amino-N-(furan-2-ylmethyl)-2-oxohexanamide;ethane;molecular hydrogen
CID 145466397
(3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
CID 58605320

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide?
The IUPAC name of 3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide (CID 70322009) is 3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide.
What is the SMILES notation for 3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide?
The canonical SMILES for 3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide is CCCC(N)C(=O)C(=O)NCC(=O)NC(C(C)=O)C1=C[C@H](C)CC=C1.
What is the InChIKey of 3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide?
The InChIKey is KAJGNNAMRQFNNF-OLQXHTCTSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-4-6-14(19)17(24)18(25)20-10-15(23)21-16(12(3)22)13-8-5-7-11(2)9-13/h5,8-9,11,14,16H,4,6-7,10,19H2,1-3H3,(H,20,25)(H,21,23)/t11-,14?,16?/m1/s1.
What are the key properties of 3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide?
3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide has a molecular weight of 349.43 g/mol, XLogP of 0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide is sourced from PubChem (CID 70322009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).