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

C29H39ClF3N5O5 — CID 170100115

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

trans-(1S,2S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4,4-trifluorobut-2-enoxy]-5-chloro-1-[[(4R)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 170100115) has the molecular formula C29H39ClF3N5O5 and a molecular weight of 630.11 g/mol. Its IUPAC name is trans-(1S,2S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4,4-trifluorobut-2-enoxy]-5-chloro-1-[[(4R)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4,4-trifluorobut-2-enoxy]-5-chloro-1-[[(4R)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 170100115
• Molecular Formula: C29H39ClF3N5O5
• Molecular Weight: 630.11 g/mol
• Exact Mass: 629.26
• IUPAC Name: trans-(1S,2S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4,4-trifluorobut-2-enoxy]-5-chloro-1-[[(4R)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: C[C@@H]1CC(=O)N(CC2c3c(OC/C(N)=C(/N(C)N)C(F)(F)F)ccc(Cl)c3CCN2C(=O)[C@H]2CCCC[C@]2(C)C(=O)O)C1
• InChI: InChI=1S/C29H39ClF3N5O5/c1-16-12-23(39)37(13-16)14-21-24-17(9-11-38(21)26(40)18-6-4-5-10-28(18,2)27(41)42)19(30)7-8-22(24)43-15-20(34)25(36(3)35)29(31,32)33/h7-8,16,18,21H,4-6,9-15,34-35H2,1-3H3,(H,41,42)/b25-20-/t16-,18-,21?,28+/m1/s1
• InChIKey: BZMURVORLUFDLJ-YCZBDFQUSA-N
• XLogP: 3.83
• TPSA: 142.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.11
LogP ≤ 5	3.83
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 trans-(1S,2S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4,4-trifluorobut-2-enoxy]-5-chloro-1-[[(4R)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4,4-trifluorobut-2-enoxy]-5-chloro-1-[[(4R)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (CID 170100115) is trans-(1S,2S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4,4-trifluorobut-2-enoxy]-5-chloro-1-[[(4R)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for trans-(1S,2S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4,4-trifluorobut-2-enoxy]-5-chloro-1-[[(4R)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is C[C@@H]1CC(=O)N(CC2c3c(OC/C(N)=C(/N(C)N)C(F)(F)F)ccc(Cl)c3CCN2C(=O)[C@H]2CCCC[C@]2(C)C(=O)O)C1.

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

The InChIKey is BZMURVORLUFDLJ-YCZBDFQUSA-N. The full InChI is InChI=1S/C29H39ClF3N5O5/c1-16-12-23(39)37(13-16)14-21-24-17(9-11-38(21)26(40)18-6-4-5-10-28(18,2)27(41)42)19(30)7-8-22(24)43-15-20(34)25(36(3)35)29(31,32)33/h7-8,16,18,21H,4-6,9-15,34-35H2,1-3H3,(H,41,42)/b25-20-/t16-,18-,21?,28+/m1/s1.

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

trans-(1S,2S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4,4-trifluorobut-2-enoxy]-5-chloro-1-[[(4R)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 630.11 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4,4-trifluorobut-2-enoxy]-5-chloro-1-[[(4R)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 170100115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).