N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine

C23H37N7 — CID 145111042

IUPACN-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine
SMILESNCCCCC(Cc1ccccc1)C1=NCC(NCCC[C@H]2CN=C(N)N2)=CCN1
InChIInChI=1S/C23H37N7/c24-12-5-4-9-19(15-18-7-2-1-3-8-18)22-27-14-11-20(16-28-22)26-13-6-10-21-17-29-23(25)30-21/h1-3,7-8,11,19,21,26H,4-6,9-10,12-17,24H2,(H,27,28)(H3,25,29,30)/t19?,21-/m0/s1
InChIKeyNGCQEPVTQKOACK-QWAKEFERSA-N
MW411.60 g/mol
LogP1.52
Rot. Bonds12

About N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine

N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine (PubChem CID 145111042) has the molecular formula C23H37N7 and a molecular weight of 411.60 g/mol. Its IUPAC name is N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine.

Molecular Properties

Compound NameN-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine
PubChem CID145111042
Molecular FormulaC23H37N7
Molecular Weight411.60 g/mol
Exact Mass411.31
IUPAC NameN-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine
SMILESNCCCCC(Cc1ccccc1)C1=NCC(NCCC[C@H]2CN=C(N)N2)=CCN1
InChIInChI=1S/C23H37N7/c24-12-5-4-9-19(15-18-7-2-1-3-8-18)22-27-14-11-20(16-28-22)26-13-6-10-21-17-29-23(25)30-21/h1-3,7-8,11,19,21,26H,4-6,9-10,12-17,24H2,(H,27,28)(H3,25,29,30)/t19?,21-/m0/s1
InChIKeyNGCQEPVTQKOACK-QWAKEFERSA-N
XLogP1.52
TPSA112.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine with MolForge

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Related Compounds

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(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
1-N-(4-aminobutyl)-3-N,3-N-dibenzyl-4-phenylbutane-1,3-diamine
CID 18512680
4-phenyl-3-(1H-pyrrol-2-yl)butan-1-amine
CID 57150661
(3S)-1-N-cyclopropyl-4-phenylbutane-1,3-diamine
CID 129054273
4-fluoro-5-phenylpentan-1-amine
CID 83855308
[(2S)-6-amino-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]hexan-2-yl]azanium
CID 156803632
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877
N'-phenylheptane-1,7-diamine
CID 61149618
16-phenyl-14-(2-phenylethyl)hexadecan-1-amine
CID 139723789

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine?
The IUPAC name of N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine (CID 145111042) is N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine.
What is the SMILES notation for N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine?
The canonical SMILES for N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine is NCCCCC(Cc1ccccc1)C1=NCC(NCCC[C@H]2CN=C(N)N2)=CCN1.
What is the InChIKey of N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine?
The InChIKey is NGCQEPVTQKOACK-QWAKEFERSA-N. The full InChI is InChI=1S/C23H37N7/c24-12-5-4-9-19(15-18-7-2-1-3-8-18)22-27-14-11-20(16-28-22)26-13-6-10-21-17-29-23(25)30-21/h1-3,7-8,11,19,21,26H,4-6,9-10,12-17,24H2,(H,27,28)(H3,25,29,30)/t19?,21-/m0/s1.
What are the key properties of N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine?
N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine has a molecular weight of 411.60 g/mol, XLogP of 1.52, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propyl]-2-(6-amino-1-phenylhexan-2-yl)-4,7-dihydro-1H-1,3-diazepin-5-amine is sourced from PubChem (CID 145111042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).