carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel

C19H37N3NiO5-4 — CID 170732747

IUPACcarbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel
SMILES[CH2-][C@H](CC(=O)O)NC(=O)CCC(=O)NCCCC[C@H](NC)C(C)=O.[CH3-].[CH3-].[CH3-].[Ni]
InChIInChI=1S/C16H28N3O5.3CH3.Ni/c1-11(10-16(23)24)19-15(22)8-7-14(21)18-9-5-4-6-13(17-3)12(2)20;;;;/h11,13,17H,1,4-10H2,2-3H3,(H,18,21)(H,19,22)(H,23,24);3*1H3;/q4*-1;/t11-,13+;;;;/m1..../s1
InChIKeyCKXWHCJBSADAHV-CJCXMGDZSA-N
MW446.21 g/mol
LogP1.37
Rot. Bonds13

About carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel

carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel (PubChem CID 170732747) has the molecular formula C19H37N3NiO5-4 and a molecular weight of 446.21 g/mol. Its IUPAC name is carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel.

Molecular Properties

Compound Namecarbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel
PubChem CID170732747
Molecular FormulaC19H37N3NiO5-4
Molecular Weight446.21 g/mol
Exact Mass445.21
IUPAC Namecarbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel
SMILES[CH2-][C@H](CC(=O)O)NC(=O)CCC(=O)NCCCC[C@H](NC)C(C)=O.[CH3-].[CH3-].[CH3-].[Ni]
InChIInChI=1S/C16H28N3O5.3CH3.Ni/c1-11(10-16(23)24)19-15(22)8-7-14(21)18-9-5-4-6-13(17-3)12(2)20;;;;/h11,13,17H,1,4-10H2,2-3H3,(H,18,21)(H,19,22)(H,23,24);3*1H3;/q4*-1;/t11-,13+;;;;/m1..../s1
InChIKeyCKXWHCJBSADAHV-CJCXMGDZSA-N
XLogP1.37
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.21
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451
3-methyl-N-[(5S)-5-(methylamino)-6-oxoheptyl]butanamide
CID 170086271
5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid
CID 126757815
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
2-methoxy-N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 159874628
N-[5-(methylamino)-6-oxoheptyl]-3-(2-propoxyethoxy)propanamide
CID 153475321
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 58587501
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123869942
4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid
CID 157474298
18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387650

Frequently Asked Questions

What is the IUPAC name of carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel?
The IUPAC name of carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel (CID 170732747) is carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel.
What is the SMILES notation for carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel?
The canonical SMILES for carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel is [CH2-][C@H](CC(=O)O)NC(=O)CCC(=O)NCCCC[C@H](NC)C(C)=O.[CH3-].[CH3-].[CH3-].[Ni].
What is the InChIKey of carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel?
The InChIKey is CKXWHCJBSADAHV-CJCXMGDZSA-N. The full InChI is InChI=1S/C16H28N3O5.3CH3.Ni/c1-11(10-16(23)24)19-15(22)8-7-14(21)18-9-5-4-6-13(17-3)12(2)20;;;;/h11,13,17H,1,4-10H2,2-3H3,(H,18,21)(H,19,22)(H,23,24);3*1H3;/q4*-1;/t11-,13+;;;;/m1..../s1.
What are the key properties of carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel?
carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel has a molecular weight of 446.21 g/mol, XLogP of 1.37, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel is sourced from PubChem (CID 170732747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).