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

C21H36N4O3 — CID 126704403

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-(propan-2-ylamino)butanamide
SMILESCC(C)N[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/C21H36N4O3/c1-13(2)16-10-11-18(26)22-12-8-7-9-17(20(27)24-16)25-21(28)19(14(3)4)23-15(5)6/h7,9-11,13-17,19,23H,8,12H2,1-6H3,(H,22,26)(H,24,27)(H,25,28)/b9-7+,11-10+/t16-,17+,19+/m1/s1
InChIKeyWVTHDVWMQMMWPL-FPLKWULMSA-N
MW392.54 g/mol
LogP1.27
Rot. Bonds6

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-(propan-2-ylamino)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-(propan-2-ylamino)butanamide (PubChem CID 126704403) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 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-(propan-2-ylamino)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-(propan-2-ylamino)butanamide
PubChem CID126704403
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
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-(propan-2-ylamino)butanamide
SMILESCC(C)N[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/C21H36N4O3/c1-13(2)16-10-11-18(26)22-12-8-7-9-17(20(27)24-16)25-21(28)19(14(3)4)23-15(5)6/h7,9-11,13-17,19,23H,8,12H2,1-6H3,(H,22,26)(H,24,27)(H,25,28)/b9-7+,11-10+/t16-,17+,19+/m1/s1
InChIKeyWVTHDVWMQMMWPL-FPLKWULMSA-N
XLogP1.27
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.27
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-(propan-2-ylamino)butanamide with MolForge

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Related Compounds

CID 6439403
CID 6439403
CID 9955433
CID 9955433
CID 72713293
CID 72713293
CID 139584176
CID 139584176
CID 162992151
CID 162992151
CID 163061689
CID 163061689
CID 163105841
CID 163105841
CID 10478189
CID 10478189
CID 90055426
CID 90055426
CID 49766275
CID 49766275
CID 10003908
CID 10003908
CID 21032179
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-(propan-2-ylamino)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-(propan-2-ylamino)butanamide (CID 126704403) 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-(propan-2-ylamino)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-(propan-2-ylamino)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-(propan-2-ylamino)butanamide is CC(C)N[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-(propan-2-ylamino)butanamide?
The InChIKey is WVTHDVWMQMMWPL-FPLKWULMSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-13(2)16-10-11-18(26)22-12-8-7-9-17(20(27)24-16)25-21(28)19(14(3)4)23-15(5)6/h7,9-11,13-17,19,23H,8,12H2,1-6H3,(H,22,26)(H,24,27)(H,25,28)/b9-7+,11-10+/t16-,17+,19+/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-(propan-2-ylamino)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-(propan-2-ylamino)butanamide has a molecular weight of 392.54 g/mol, XLogP of 1.27, 6 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-(propan-2-ylamino)butanamide is sourced from PubChem (CID 126704403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).