N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide

C23H35N5O2 — CID 75243765

IUPACN-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)CNC2CCCCCCC2)cc1
InChIInChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)
InChIKeyMMLOIDMSBRJZAE-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.28
Rot. Bonds7

About N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide

N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 75243765) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID75243765
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)CNC2CCCCCCC2)cc1
InChIInChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)
InChIKeyMMLOIDMSBRJZAE-UHFFFAOYSA-N
XLogP2.28
TPSA111.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
CID 71481986
1-[2-[(2-amino-2-oxoethyl)amino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide
CID 156851567
(2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 71482414
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
(2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 140983072
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide (CID 75243765) is N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)CNC2CCCCCCC2)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is MMLOIDMSBRJZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide?
N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75243765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).