4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid

C29H41N5O3 — CID 172773145

IUPAC4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
SMILESNC1CCC(CC2CCC(N)CC2)CC1.[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H15N3O3.C13H26N2/c17-14(18)11-7-4-8-12(9-11)15(20)19-13(16(21)22)10-5-2-1-3-6-10;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-9,13H,(H3,17,18)(H,19,20)(H,21,22);10-13H,1-9,14-15H2/t13-;/m1./s1
InChIKeyNFPLURMQCLLZFZ-BTQNPOSSSA-N
MW507.68 g/mol
LogP3.94
Rot. Bonds7

About 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid

4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid (PubChem CID 172773145) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
PubChem CID172773145
Molecular FormulaC29H41N5O3
Molecular Weight507.68 g/mol
Exact Mass507.32
IUPAC Name4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
SMILESNC1CCC(CC2CCC(N)CC2)CC1.[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H15N3O3.C13H26N2/c17-14(18)11-7-4-8-12(9-11)15(20)19-13(16(21)22)10-5-2-1-3-6-10;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-9,13H,(H3,17,18)(H,19,20)(H,21,22);10-13H,1-9,14-15H2/t13-;/m1./s1
InChIKeyNFPLURMQCLLZFZ-BTQNPOSSSA-N
XLogP3.94
TPSA168.31 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 53.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
CID 172681665
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine
CID 172846571
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine
CID 172850169
2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate
CID 11811639
(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
CID 11222781
N-[2-(4-aminopiperidin-1-yl)-2-oxo-1-phenylethyl]benzamide
CID 119372896
N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide
CID 101104395
2-[(3-ethoxybenzoyl)amino]-2-phenylacetic acid
CID 108801730
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
(3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 10554360
(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 112734855
3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 101104400

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid?
The IUPAC name of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid (CID 172773145) is 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid.
What is the SMILES notation for 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid?
The canonical SMILES for 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid is NC1CCC(CC2CCC(N)CC2)CC1.[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1.
What is the InChIKey of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid?
The InChIKey is NFPLURMQCLLZFZ-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H15N3O3.C13H26N2/c17-14(18)11-7-4-8-12(9-11)15(20)19-13(16(21)22)10-5-2-1-3-6-10;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-9,13H,(H3,17,18)(H,19,20)(H,21,22);10-13H,1-9,14-15H2/t13-;/m1./s1.
What are the key properties of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid?
4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid has a molecular weight of 507.68 g/mol, XLogP of 3.94, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 172773145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).