cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

C28H38ClF2N5O5 — CID 170099295

About cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 170099295) has the molecular formula C28H38ClF2N5O5 and a molecular weight of 598.09 g/mol. Its IUPAC name is cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 170099295
• Molecular Formula: C28H38ClF2N5O5
• Molecular Weight: 598.09 g/mol
• Exact Mass: 597.25
• IUPAC Name: cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CN(N)/C(=C(\N)COc1ccc(Cl)c2c1C(CN1CCCC1=O)N(C(=O)[C@@H]1CCCC[C@]1(C)C(=O)O)CC2)C(F)F
• InChI: InChI=1S/C28H38ClF2N5O5/c1-28(27(39)40)11-4-3-6-17(28)26(38)36-13-10-16-18(29)8-9-21(41-15-19(32)24(25(30)31)34(2)33)23(16)20(36)14-35-12-5-7-22(35)37/h8-9,17,20,25H,3-7,10-15,32-33H2,1-2H3,(H,39,40)/b24-19-/t17-,20?,28-/m0/s1
• InChIKey: PSVWLGLRAUJTBW-MUFIUHHGSA-N
• XLogP: 3.29
• TPSA: 142.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.09
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (CID 170099295) is cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is CN(N)/C(=C(\N)COc1ccc(Cl)c2c1C(CN1CCCC1=O)N(C(=O)[C@@H]1CCCC[C@]1(C)C(=O)O)CC2)C(F)F.

What is the InChIKey of cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is PSVWLGLRAUJTBW-MUFIUHHGSA-N. The full InChI is InChI=1S/C28H38ClF2N5O5/c1-28(27(39)40)11-4-3-6-17(28)26(38)36-13-10-16-18(29)8-9-21(41-15-19(32)24(25(30)31)34(2)33)23(16)20(36)14-35-12-5-7-22(35)37/h8-9,17,20,25H,3-7,10-15,32-33H2,1-2H3,(H,39,40)/b24-19-/t17-,20?,28-/m0/s1.

What are the key properties of cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 598.09 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 170099295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).