(1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid

C30H40ClF2N5O6 — CID 170099868

About (1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid

(1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid (PubChem CID 170099868) has the molecular formula C30H40ClF2N5O6 and a molecular weight of 640.13 g/mol. Its IUPAC name is (1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 170099868
• Molecular Formula: C30H40ClF2N5O6
• Molecular Weight: 640.13 g/mol
• Exact Mass: 639.26
• IUPAC Name: (1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid
• SMILES: CN(N)/C(=C(\N)COc1ccc(Cl)c2c1C(CN1CC3(CC3)CC1=O)N(C(=O)[C@@H]1CCC[C@H](O)[C@]1(C)C(=O)O)CC2)C(F)F
• InChI: InChI=1S/C30H40ClF2N5O6/c1-29(28(42)43)17(4-3-5-22(29)39)27(41)38-11-8-16-18(31)6-7-21(44-14-19(34)25(26(32)33)36(2)35)24(16)20(38)13-37-15-30(9-10-30)12-23(37)40/h6-7,17,20,22,26,39H,3-5,8-15,34-35H2,1-2H3,(H,42,43)/b25-19-/t17-,20?,22-,29+/m0/s1
• InChIKey: HRIPDGRFWHEMEM-PKQUYVRMSA-N
• XLogP: 2.65
• TPSA: 162.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.13
LogP ≤ 5	2.65
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 (1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of (1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid (CID 170099868) is (1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for (1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid is CN(N)/C(=C(\N)COc1ccc(Cl)c2c1C(CN1CC3(CC3)CC1=O)N(C(=O)[C@@H]1CCC[C@H](O)[C@]1(C)C(=O)O)CC2)C(F)F.

What is the InChIKey of (1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is HRIPDGRFWHEMEM-PKQUYVRMSA-N. The full InChI is InChI=1S/C30H40ClF2N5O6/c1-29(28(42)43)17(4-3-5-22(29)39)27(41)38-11-8-16-18(31)6-7-21(44-14-19(34)25(26(32)33)36(2)35)24(16)20(38)13-37-15-30(9-10-30)12-23(37)40/h6-7,17,20,22,26,39H,3-5,8-15,34-35H2,1-2H3,(H,42,43)/b25-19-/t17-,20?,22-,29+/m0/s1.

What are the key properties of (1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid?

(1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 640.13 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S)-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]-6-hydroxy-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 170099868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).