(2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide

C19H32N4O3 — CID 90400138

IUPAC(2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C
InChIInChI=1S/C19H32N4O3/c1-12(2)14-9-10-16(24)21-11-7-6-8-15(18(25)22-14)23-19(26)17(20-5)13(3)4/h6,8-10,12-15,17,20H,7,11H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)/b8-6+,10-9+/t14-,15+,17+/m1/s1
InChIKeyKBSALKWEGPFJMM-NPAKAGRPSA-N
MW364.49 g/mol
LogP0.49
Rot. Bonds5

About (2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 90400138) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide
PubChem CID90400138
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name(2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C
InChIInChI=1S/C19H32N4O3/c1-12(2)14-9-10-16(24)21-11-7-6-8-15(18(25)22-14)23-19(26)17(20-5)13(3)4/h6,8-10,12-15,17,20H,7,11H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)/b8-6+,10-9+/t14-,15+,17+/m1/s1
InChIKeyKBSALKWEGPFJMM-NPAKAGRPSA-N
XLogP0.49
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide with MolForge

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Related Compounds

2-Heptenamide, 6-methyl-N-(7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl)-, (3S-(3R*,7R*,10R*(E)))-
CID 6439403
Eurystatin A
CID 9955433
(E,4S)-N-[(2S)-6-amino-1-[[(E,3S)-6-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-methyl-6-oxohex-4-en-3-yl]amino]-1-oxohexan-2-yl]-6-methyl-4-(octanoylamino)hept-2-enamide
CID 72713293
Eurystatin C
CID 139584176
(E)-6-methyl-N-[(3S,7S,10R)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
CID 162992151
(E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
CID 163061689
(E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide
CID 163105841
CID 10478189
CID 10478189
(2S)-2-(dodecylcarbamoylamino)-3-methyl-N-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]butanamide
CID 90055426
(2S)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
CID 49766275
(E)-N-[(3S,7S,10S)-3-butan-2-yl-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide
CID 10003908
N-[1-[[(E)-2,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 21032179

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide (CID 90400138) is (2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide is CN[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O)C(C)C.
What is the InChIKey of (2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide?
The InChIKey is KBSALKWEGPFJMM-NPAKAGRPSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-12(2)14-9-10-16(24)21-11-7-6-8-15(18(25)22-14)23-19(26)17(20-5)13(3)4/h6,8-10,12-15,17,20H,7,11H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)/b8-6+,10-9+/t14-,15+,17+/m1/s1.
What are the key properties of (2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide?
(2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 364.49 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 90400138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).