2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid

C26H43N5O6 — CID 139585986

IUPAC2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NC(C(=O)NC1/C=C\CCNC(=O)/C=C\C(C(C)C)NC1=O)C(C)CC)C(=O)O
InChIInChI=1S/C26H43N5O6/c1-7-16(5)21(30-26(37)31-22(25(35)36)17(6)8-2)24(34)29-19-11-9-10-14-27-20(32)13-12-18(15(3)4)28-23(19)33/h9,11-13,15-19,21-22H,7-8,10,14H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)(H,35,36)(H2,30,31,37)/b11-9-,13-12-
InChIKeyBWXSLEKEHASZOI-KBMMCUQCSA-N
MW521.66 g/mol
LogP1.46
Rot. Bonds10

About 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid

2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 139585986) has the molecular formula C26H43N5O6 and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid
PubChem CID139585986
Molecular FormulaC26H43N5O6
Molecular Weight521.66 g/mol
Exact Mass521.32
IUPAC Name2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NC(C(=O)NC1/C=C\CCNC(=O)/C=C\C(C(C)C)NC1=O)C(C)CC)C(=O)O
InChIInChI=1S/C26H43N5O6/c1-7-16(5)21(30-26(37)31-22(25(35)36)17(6)8-2)24(34)29-19-11-9-10-14-27-20(32)13-12-18(15(3)4)28-23(19)33/h9,11-13,15-19,21-22H,7-8,10,14H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)(H,35,36)(H2,30,31,37)/b11-9-,13-12-
InChIKeyBWXSLEKEHASZOI-KBMMCUQCSA-N
XLogP1.46
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 163062299
2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 162889312
(2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide
CID 70876952
(2S)-2-[[(2S)-1-[[(3E,5S,8S,10E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,10-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 132561077
2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide
CID 123979506
(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
1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea
CID 159210926
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198501
(2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 114165149
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
CID 4269687

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid (CID 139585986) is 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)NC(C(=O)NC1/C=C\CCNC(=O)/C=C\C(C(C)C)NC1=O)C(C)CC)C(=O)O.
What is the InChIKey of 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid?
The InChIKey is BWXSLEKEHASZOI-KBMMCUQCSA-N. The full InChI is InChI=1S/C26H43N5O6/c1-7-16(5)21(30-26(37)31-22(25(35)36)17(6)8-2)24(34)29-19-11-9-10-14-27-20(32)13-12-18(15(3)4)28-23(19)33/h9,11-13,15-19,21-22H,7-8,10,14H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)(H,35,36)(H2,30,31,37)/b11-9-,13-12-.
What are the key properties of 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid?
2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 521.66 g/mol, XLogP of 1.46, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 139585986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).