3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate

C25H29N7O5 — CID 67660511

IUPAC3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(CNC(=O)c1ccc2cn[nH]c2c1)C(=O)OCCCNC1=NCCN1)OCc1ccccc1
InChIInChI=1S/C25H29N7O5/c33-22(18-7-8-19-14-30-32-20(19)13-18)29-15-21(31-25(35)37-16-17-5-2-1-3-6-17)23(34)36-12-4-9-26-24-27-10-11-28-24/h1-3,5-8,13-14,21H,4,9-12,15-16H2,(H,29,33)(H,30,32)(H,31,35)(H2,26,27,28)
InChIKeyVELLNDWBOHWRQN-UHFFFAOYSA-N
MW507.55 g/mol
LogP1.07
Rot. Bonds11

About 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate

3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 67660511) has the molecular formula C25H29N7O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID67660511
Molecular FormulaC25H29N7O5
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(CNC(=O)c1ccc2cn[nH]c2c1)C(=O)OCCCNC1=NCCN1)OCc1ccccc1
InChIInChI=1S/C25H29N7O5/c33-22(18-7-8-19-14-30-32-20(19)13-18)29-15-21(31-25(35)37-16-17-5-2-1-3-6-17)23(34)36-12-4-9-26-24-27-10-11-28-24/h1-3,5-8,13-14,21H,4,9-12,15-16H2,(H,29,33)(H,30,32)(H,31,35)(H2,26,27,28)
InChIKeyVELLNDWBOHWRQN-UHFFFAOYSA-N
XLogP1.07
TPSA158.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-5-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 67660729
3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70064821
3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate
CID 67660602
(2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70295034
(2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 131722190
3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate
CID 67661253
N-(2-hydroxy-2-phenylethyl)-1H-indazole-6-carboxamide
CID 43394671
2-(carboxyamino)-3-[[4-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 70035868
methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70892271
1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54542998
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride
CID 18660429
2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid
CID 20707264

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate (CID 67660511) is 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate is O=C(NC(CNC(=O)c1ccc2cn[nH]c2c1)C(=O)OCCCNC1=NCCN1)OCc1ccccc1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is VELLNDWBOHWRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5/c33-22(18-7-8-19-14-30-32-20(19)13-18)29-15-21(31-25(35)37-16-17-5-2-1-3-6-17)23(34)36-12-4-9-26-24-27-10-11-28-24/h1-3,5-8,13-14,21H,4,9-12,15-16H2,(H,29,33)(H,30,32)(H,31,35)(H2,26,27,28).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate?
3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 507.55 g/mol, XLogP of 1.07, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 67660511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).