N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide

C33H50N4O4 — CID 122193074

IUPACN-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O)Cc1ccccc1
InChIInChI=1S/C33H50N4O4/c1-4-5-6-7-8-9-13-19-31(39)35-27(23-26-16-11-10-12-17-26)24-32(40)36-29-18-14-15-22-34-30(38)21-20-28(25(2)3)37-33(29)41/h10-12,14,16-18,20-21,25,27-29H,4-9,13,15,19,22-24H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b18-14+,21-20+/t27-,28+,29-/m0/s1
InChIKeyPLJQNBXOIWNPDA-OUKZHJAKSA-N
MW566.79 g/mol
LogP4.50
Rot. Bonds15

About N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide

N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide (PubChem CID 122193074) has the molecular formula C33H50N4O4 and a molecular weight of 566.79 g/mol. Its IUPAC name is N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide.

Molecular Properties

Compound NameN-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide
PubChem CID122193074
Molecular FormulaC33H50N4O4
Molecular Weight566.79 g/mol
Exact Mass566.38
IUPAC NameN-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O)Cc1ccccc1
InChIInChI=1S/C33H50N4O4/c1-4-5-6-7-8-9-13-19-31(39)35-27(23-26-16-11-10-12-17-26)24-32(40)36-29-18-14-15-22-34-30(38)21-20-28(25(2)3)37-33(29)41/h10-12,14,16-18,20-21,25,27-29H,4-9,13,15,19,22-24H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b18-14+,21-20+/t27-,28+,29-/m0/s1
InChIKeyPLJQNBXOIWNPDA-OUKZHJAKSA-N
XLogP4.50
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.79
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-thiophen-3-ylpropan-2-yl]decanamide
CID 122193070
(2S)-2-benzyl-1-decanoyl-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]pyrrolidine-2-carboxamide
CID 122193073
3-(octanoylamino)-4-phenylbutanoic acid
CID 67920843
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081
methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 75236505
N-[(2S)-1-phenylpropan-2-yl]heptanamide
CID 102304960
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide?
The IUPAC name of N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide (CID 122193074) is N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide.
What is the SMILES notation for N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide?
The canonical SMILES for N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide is CCCCCCCCCC(=O)N[C@H](CC(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O)Cc1ccccc1.
What is the InChIKey of N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide?
The InChIKey is PLJQNBXOIWNPDA-OUKZHJAKSA-N. The full InChI is InChI=1S/C33H50N4O4/c1-4-5-6-7-8-9-13-19-31(39)35-27(23-26-16-11-10-12-17-26)24-32(40)36-29-18-14-15-22-34-30(38)21-20-28(25(2)3)37-33(29)41/h10-12,14,16-18,20-21,25,27-29H,4-9,13,15,19,22-24H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b18-14+,21-20+/t27-,28+,29-/m0/s1.
What are the key properties of N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide?
N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide has a molecular weight of 566.79 g/mol, XLogP of 4.50, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide is sourced from PubChem (CID 122193074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).