N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide

C20H32N4O2 — CID 57018794

IUPACN-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide
SMILES[H]/N=C(\N)c1ccc(CC(=O)NCCC[C@H](CC)NC(=O)CC(C)C)cc1
InChIInChI=1S/C20H32N4O2/c1-4-17(24-19(26)12-14(2)3)6-5-11-23-18(25)13-15-7-9-16(10-8-15)20(21)22/h7-10,14,17H,4-6,11-13H2,1-3H3,(H3,21,22)(H,23,25)(H,24,26)/t17-/m0/s1
InChIKeyQXOKRFGKQOKOLF-KRWDZBQOSA-N
MW360.50 g/mol
LogP2.35
Rot. Bonds11

About N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide

N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide (PubChem CID 57018794) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide
PubChem CID57018794
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC NameN-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide
SMILES[H]/N=C(\N)c1ccc(CC(=O)NCCC[C@H](CC)NC(=O)CC(C)C)cc1
InChIInChI=1S/C20H32N4O2/c1-4-17(24-19(26)12-14(2)3)6-5-11-23-18(25)13-15-7-9-16(10-8-15)20(21)22/h7-10,14,17H,4-6,11-13H2,1-3H3,(H3,21,22)(H,23,25)(H,24,26)/t17-/m0/s1
InChIKeyQXOKRFGKQOKOLF-KRWDZBQOSA-N
XLogP2.35
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid
CID 19420263
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide
CID 57180477
4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
N-[6-[(4-carbamimidoylbenzoyl)amino]hexyl]-4-ethanimidoylbenzamide
CID 142215652
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
CID 15391511
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154
(2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen
CID 158810034
2-[(4-carbamimidoylphenyl)methylsulfanyl]-N-ethylacetamide
CID 114233800
3-(4-carbamimidoylphenyl)-N-[2-(2-methoxyethoxy)ethyl]-2-oxopropanamide
CID 134379656

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide?
The IUPAC name of N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide (CID 57018794) is N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide is [H]/N=C(\N)c1ccc(CC(=O)NCCC[C@H](CC)NC(=O)CC(C)C)cc1.
What is the InChIKey of N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide?
The InChIKey is QXOKRFGKQOKOLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-4-17(24-19(26)12-14(2)3)6-5-11-23-18(25)13-15-7-9-16(10-8-15)20(21)22/h7-10,14,17H,4-6,11-13H2,1-3H3,(H3,21,22)(H,23,25)(H,24,26)/t17-/m0/s1.
What are the key properties of N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide?
N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide has a molecular weight of 360.50 g/mol, XLogP of 2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide is sourced from PubChem (CID 57018794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).