2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid

C29H38ClF2N5O6 — CID 170245641

About 2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid

2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid (PubChem CID 170245641) has the molecular formula C29H38ClF2N5O6 and a molecular weight of 626.10 g/mol. Its IUPAC name is 2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid
• PubChem CID: 170245641
• Molecular Formula: C29H38ClF2N5O6
• Molecular Weight: 626.10 g/mol
• Exact Mass: 625.25
• IUPAC Name: 2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid
• SMILES: CN(N)/C(=C(\N)COc1ccc(Cl)c2c1C(CN1CC3(CC3)CC1=O)N(C(=O)C1C(O)CCCC1C(=O)O)CC2)C(F)F
• InChI: InChI=1S/C29H38ClF2N5O6/c1-35(34)25(26(31)32)18(33)13-43-21-6-5-17(30)15-7-10-37(27(40)24-16(28(41)42)3-2-4-20(24)38)19(23(15)21)12-36-14-29(8-9-29)11-22(36)39/h5-6,16,19-20,24,26,38H,2-4,7-14,33-34H2,1H3,(H,41,42)/b25-18-
• InChIKey: DVFAQBHOVBJKRG-BWAHOGKJSA-N
• XLogP: 2.26
• TPSA: 162.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.10
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid?

The IUPAC name of 2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid (CID 170245641) is 2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid is CN(N)/C(=C(\N)COc1ccc(Cl)c2c1C(CN1CC3(CC3)CC1=O)N(C(=O)C1C(O)CCCC1C(=O)O)CC2)C(F)F.

What is the InChIKey of 2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid?

The InChIKey is DVFAQBHOVBJKRG-BWAHOGKJSA-N. The full InChI is InChI=1S/C29H38ClF2N5O6/c1-35(34)25(26(31)32)18(33)13-43-21-6-5-17(30)15-7-10-37(27(40)24-16(28(41)42)3-2-4-20(24)38)19(23(15)21)12-36-14-29(8-9-29)11-22(36)39/h5-6,16,19-20,24,26,38H,2-4,7-14,33-34H2,1H3,(H,41,42)/b25-18-.

What are the key properties of 2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid?

2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 626.10 g/mol, XLogP of 2.26, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 170245641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).