3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

About 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 70064821) has the molecular formula C25H29N7O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name	3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID	70064821
Molecular Formula	C25H29N7O5
Molecular Weight	507.55 g/mol
Exact Mass	507.22
IUPAC Name	3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILES	O=C(NC(CNC(=O)c1ccc2c(CCCNC3=NCCN3)[nH]nc2c1)C(=O)O)OCc1ccccc1
InChI	InChI=1S/C25H29N7O5/c33-22(29-14-21(23(34)35)30-25(36)37-15-16-5-2-1-3-6-16)17-8-9-18-19(31-32-20(18)13-17)7-4-10-26-24-27-11-12-28-24/h1-3,5-6,8-9,13,21H,4,7,10-12,14-15H2,(H,29,33)(H,30,36)(H,31,32)(H,34,35)(H2,26,27,28)
InChIKey	PPYORTPRFBXHCC-UHFFFAOYSA-N
XLogP	1.15
TPSA	169.83 Å²
H-Bond Donors	6
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 70064821) is 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(CNC(=O)c1ccc2c(CCCNC3=NCCN3)[nH]nc2c1)C(=O)O)OCc1ccccc1.

What is the InChIKey of 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is PPYORTPRFBXHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5/c33-22(29-14-21(23(34)35)30-25(36)37-15-16-5-2-1-3-6-16)17-8-9-18-19(31-32-20(18)13-17)7-4-10-26-24-27-11-12-28-24/h1-3,5-6,8-9,13,21H,4,7,10-12,14-15H2,(H,29,33)(H,30,36)(H,31,32)(H,34,35)(H2,26,27,28).

What are the key properties of 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 507.55 g/mol, XLogP of 1.15, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-6-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70064821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).