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

C29H40ClF2N5O5 — CID 170100079

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

cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 170100079) has the molecular formula C29H40ClF2N5O5 and a molecular weight of 612.12 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid
• PubChem CID: 170100079
• Molecular Formula: C29H40ClF2N5O5
• Molecular Weight: 612.12 g/mol
• Exact Mass: 611.27
• IUPAC Name: cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid
• SMILES: CC(C)N(N)/C(=C(\N)COc1ccc(Cl)c2c1[C@@H](CN1CCCC1=O)N(C(=O)[C@@H]1CCC[C@]1(C)C(=O)O)CC2)C(F)F
• InChI: InChI=1S/C29H40ClF2N5O5/c1-16(2)37(34)25(26(31)32)20(33)15-42-22-9-8-19(30)17-10-13-36(21(24(17)22)14-35-12-5-7-23(35)38)27(39)18-6-4-11-29(18,3)28(40)41/h8-9,16,18,21,26H,4-7,10-15,33-34H2,1-3H3,(H,40,41)/b25-20-/t18-,21+,29-/m0/s1
• InChIKey: AXGKYJMHPZXKGS-VPFOWMQGSA-N
• XLogP: 3.68
• TPSA: 142.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.12
LogP ≤ 5	3.68
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-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid (CID 170100079) is cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid.

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

The canonical SMILES for cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid is CC(C)N(N)/C(=C(\N)COc1ccc(Cl)c2c1[C@@H](CN1CCCC1=O)N(C(=O)[C@@H]1CCC[C@]1(C)C(=O)O)CC2)C(F)F.

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

The InChIKey is AXGKYJMHPZXKGS-VPFOWMQGSA-N. The full InChI is InChI=1S/C29H40ClF2N5O5/c1-16(2)37(34)25(26(31)32)20(33)15-42-22-9-8-19(30)17-10-13-36(21(24(17)22)14-35-12-5-7-23(35)38)27(39)18-6-4-11-29(18,3)28(40)41/h8-9,16,18,21,26H,4-7,10-15,33-34H2,1-3H3,(H,40,41)/b25-20-/t18-,21+,29-/m0/s1.

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

cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 612.12 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 170100079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).