carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid

C20H26CoN2O3+ — CID 156883927

IUPACcarbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid
SMILES[CH2-]c1cccc2cc(C(=O)N[C@H](CC3CCCCC3)C(=O)O)[nH]c12.[CH3-].[Co+3]
InChIInChI=1S/C19H23N2O3.CH3.Co/c1-12-6-5-9-14-11-15(20-17(12)14)18(22)21-16(19(23)24)10-13-7-3-2-4-8-13;;/h5-6,9,11,13,16,20H,1-4,7-8,10H2,(H,21,22)(H,23,24);1H3;/q2*-1;+3/t16-;;/m1../s1
InChIKeyZSLTWDHUVHNJRQ-GGMCWBHBSA-N
MW401.37 g/mol
LogP3.95
Rot. Bonds5

About carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid

carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 156883927) has the molecular formula C20H26CoN2O3+ and a molecular weight of 401.37 g/mol. Its IUPAC name is carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Namecarbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid
PubChem CID156883927
Molecular FormulaC20H26CoN2O3+
Molecular Weight401.37 g/mol
Exact Mass401.13
IUPAC Namecarbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid
SMILES[CH2-]c1cccc2cc(C(=O)N[C@H](CC3CCCCC3)C(=O)O)[nH]c12.[CH3-].[Co+3]
InChIInChI=1S/C19H23N2O3.CH3.Co/c1-12-6-5-9-14-11-15(20-17(12)14)18(22)21-16(19(23)24)10-13-7-3-2-4-8-13;;/h5-6,9,11,13,16,20H,1-4,7-8,10H2,(H,21,22)(H,23,24);1H3;/q2*-1;+3/t16-;;/m1../s1
InChIKeyZSLTWDHUVHNJRQ-GGMCWBHBSA-N
XLogP3.95
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
(2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid
CID 170158987
methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]propanoate
CID 166840763
N-[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 3618702
3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid
CID 114264473
N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 6722885
(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 112734855
N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,7-difluoro-1H-indole-2-carboxamide
CID 170446965
(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 22822514
N-[(2S)-1-[[1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-chloro-1H-indole-2-carboxamide
CID 167523907
(2S)-2-[(7-fluoro-1H-indole-2-carbonyl)amino]propanoic acid
CID 110835870
3-cyclopropyl-2-[(2-hydroxy-3-methylbenzoyl)amino]propanoic acid
CID 113354364

Frequently Asked Questions

What is the IUPAC name of carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid?
The IUPAC name of carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid (CID 156883927) is carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid is [CH2-]c1cccc2cc(C(=O)N[C@H](CC3CCCCC3)C(=O)O)[nH]c12.[CH3-].[Co+3].
What is the InChIKey of carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid?
The InChIKey is ZSLTWDHUVHNJRQ-GGMCWBHBSA-N. The full InChI is InChI=1S/C19H23N2O3.CH3.Co/c1-12-6-5-9-14-11-15(20-17(12)14)18(22)21-16(19(23)24)10-13-7-3-2-4-8-13;;/h5-6,9,11,13,16,20H,1-4,7-8,10H2,(H,21,22)(H,23,24);1H3;/q2*-1;+3/t16-;;/m1../s1.
What are the key properties of carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid?
carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 401.37 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 156883927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).