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

C27H38ClF2N5O5 — CID 170245723

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

cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(ethyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-hydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 170245723) has the molecular formula C27H38ClF2N5O5 and a molecular weight of 586.08 g/mol. Its IUPAC name is cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(ethyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-hydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(ethyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-hydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid
• PubChem CID: 170245723
• Molecular Formula: C27H38ClF2N5O5
• Molecular Weight: 586.08 g/mol
• Exact Mass: 585.25
• IUPAC Name: cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(ethyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-hydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid
• SMILES: CCN(N)/C(=C(\N)COc1ccc(Cl)c2c1C(N1CCCC1O)N(C(=O)[C@@H]1CCC[C@]1(C)C(=O)O)CC2)C(F)F
• InChI: InChI=1S/C27H38ClF2N5O5/c1-3-35(32)22(23(29)30)18(31)14-40-19-9-8-17(28)15-10-13-34(24(21(15)19)33-12-5-7-20(33)36)25(37)16-6-4-11-27(16,2)26(38)39/h8-9,16,20,23-24,36H,3-7,10-14,31-32H2,1-2H3,(H,38,39)/b22-18-/t16-,20?,24?,27-/m0/s1
• InChIKey: TYZBTNBISBIYQH-XTIHXNQFSA-N
• XLogP: 3.04
• TPSA: 145.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.08
LogP ≤ 5	3.04
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 cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(ethyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-hydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(ethyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-hydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid (CID 170245723) is cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(ethyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-hydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid.

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

The canonical SMILES for cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(ethyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-hydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid is CCN(N)/C(=C(\N)COc1ccc(Cl)c2c1C(N1CCCC1O)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-[8-[(Z)-2-amino-3-[amino(ethyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-hydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid?

The InChIKey is TYZBTNBISBIYQH-XTIHXNQFSA-N. The full InChI is InChI=1S/C27H38ClF2N5O5/c1-3-35(32)22(23(29)30)18(31)14-40-19-9-8-17(28)15-10-13-34(24(21(15)19)33-12-5-7-20(33)36)25(37)16-6-4-11-27(16,2)26(38)39/h8-9,16,20,23-24,36H,3-7,10-14,31-32H2,1-2H3,(H,38,39)/b22-18-/t16-,20?,24?,27-/m0/s1.

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

cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(ethyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-hydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 586.08 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(ethyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-(2-hydroxypyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 170245723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).