(2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide

C24H38N4O5 — CID 177261528

IUPAC(2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide
SMILESCC[C@H](NC(=O)/C=C/C=C/CC(C)C)C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O
InChIInChI=1S/C24H38N4O5/c1-5-19(27-22(31)10-8-6-7-9-16(2)3)23(32)28-20-15-18(29)13-14-25-21(30)12-11-17(4)26-24(20)33/h6-8,10-12,16-20,29H,5,9,13-15H2,1-4H3,(H,25,30)(H,26,33)(H,27,31)(H,28,32)/b7-6+,10-8+,12-11+/t17-,18-,19-,20-/m0/s1
InChIKeyPDSGBJDZVFBOMS-MNLZARMCSA-N
MW462.59 g/mol
LogP0.86
Rot. Bonds8

About (2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide

(2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide (PubChem CID 177261528) has the molecular formula C24H38N4O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide
PubChem CID177261528
Molecular FormulaC24H38N4O5
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC Name(2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide
SMILESCC[C@H](NC(=O)/C=C/C=C/CC(C)C)C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O
InChIInChI=1S/C24H38N4O5/c1-5-19(27-22(31)10-8-6-7-9-16(2)3)23(32)28-20-15-18(29)13-14-25-21(30)12-11-17(4)26-24(20)33/h6-8,10-12,16-20,29H,5,9,13-15H2,1-4H3,(H,25,30)(H,26,33)(H,27,31)(H,28,32)/b7-6+,10-8+,12-11+/t17-,18-,19-,20-/m0/s1
InChIKeyPDSGBJDZVFBOMS-MNLZARMCSA-N
XLogP0.86
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide (CID 177261528) is (2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide is CC[C@H](NC(=O)/C=C/C=C/CC(C)C)C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O.
What is the InChIKey of (2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide?
The InChIKey is PDSGBJDZVFBOMS-MNLZARMCSA-N. The full InChI is InChI=1S/C24H38N4O5/c1-5-19(27-22(31)10-8-6-7-9-16(2)3)23(32)28-20-15-18(29)13-14-25-21(30)12-11-17(4)26-24(20)33/h6-8,10-12,16-20,29H,5,9,13-15H2,1-4H3,(H,25,30)(H,26,33)(H,27,31)(H,28,32)/b7-6+,10-8+,12-11+/t17-,18-,19-,20-/m0/s1.
What are the key properties of (2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide?
(2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide has a molecular weight of 462.59 g/mol, XLogP of 0.86, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide is sourced from PubChem (CID 177261528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).