cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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

C28H40ClN5O5 — CID 170100192

About cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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

cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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 170100192) has the molecular formula C28H40ClN5O5 and a molecular weight of 562.11 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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: cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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: 170100192
• Molecular Formula: C28H40ClN5O5
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.27
• IUPAC Name: cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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(C[C@@H]2c3c(OC/C(N)=C/N(C)N)ccc(Cl)c3CCN2C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)C1
• InChI: InChI=1S/C28H40ClN5O5/c1-17-12-24(35)33(13-17)15-22-25-19(21(29)7-8-23(25)39-16-18(30)14-32(3)31)9-11-34(22)26(36)20-6-4-5-10-28(20,2)27(37)38/h7-8,14,17,20,22H,4-6,9-13,15-16,30-31H2,1-3H3,(H,37,38)/b18-14-/t17-,20+,22-,28+/m1/s1
• InChIKey: CHOFNXZIINFFRM-GMHMZODDSA-N
• XLogP: 2.90
• TPSA: 142.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	2.90
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(methyl)amino]prop-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 cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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 170100192) is cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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 cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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 cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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(C[C@@H]2c3c(OC/C(N)=C/N(C)N)ccc(Cl)c3CCN2C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)C1.

What is the InChIKey of cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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 CHOFNXZIINFFRM-GMHMZODDSA-N. The full InChI is InChI=1S/C28H40ClN5O5/c1-17-12-24(35)33(13-17)15-22-25-19(21(29)7-8-23(25)39-16-18(30)14-32(3)31)9-11-34(22)26(36)20-6-4-5-10-28(20,2)27(37)38/h7-8,14,17,20,22H,4-6,9-13,15-16,30-31H2,1-3H3,(H,37,38)/b18-14-/t17-,20+,22-,28+/m1/s1.

What are the key properties of cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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?

cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-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 562.11 g/mol, XLogP of 2.90, 8 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(methyl)amino]prop-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 170100192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).