Cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C₂₉H₄₂BrN₅O₅ — CID 161438483

About Cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

Cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 161438483) has the molecular formula C₂₉H₄₂BrN₅O₅ and a molecular weight of 620.59 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: Cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 161438483
• Molecular Formula: C₂₉H₄₂BrN₅O₅
• Molecular Weight: 620.59 g/mol
• Exact Mass: 619.24
• IUPAC Name: cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: CC1CCN(C[C@@H]2c3c(OC/C(N)=C/N(N)C(C)C)ccc(Br)c3CCN2C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)C1=O
• InChI: InChI=1S/C29H42BrN5O5/c1-17(2)35(32)14-19(31)16-40-25-9-8-23(30)22-11-13-34(28(37)20-6-4-5-7-21(20)29(38)39)24(26(22)25)15-33-12-10-18(3)27(33)36/h8-9,14,17-18,20-21,24H,4-7,10-13,15-16,31-32H2,1-3H3,(H,38,39)/b19-14-/t18?,20-,21+,24-/m1/s1
• InChIKey: VYYNVKOKJFYGJL-RTBUJMCLSA-N
• XLogP: 3.40
• TPSA: 142.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.59
LogP ≤ 5	3.40
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]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of Cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 161438483) is cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for Cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is CC1CCN(C[C@@H]2c3c(OC/C(N)=C/N(N)C(C)C)ccc(Br)c3CCN2C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)C1=O.

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

The InChIKey is VYYNVKOKJFYGJL-RTBUJMCLSA-N. The full InChI is InChI=1S/C29H42BrN5O5/c1-17(2)35(32)14-19(31)16-40-25-9-8-23(30)22-11-13-34(28(37)20-6-4-5-7-21(20)29(38)39)24(26(22)25)15-33-12-10-18(3)27(33)36/h8-9,14,17-18,20-21,24H,4-7,10-13,15-16,31-32H2,1-3H3,(H,38,39)/b19-14-/t18?,20-,21+,24-/m1/s1.

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

Cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 620.59 g/mol, XLogP of 3.40, 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-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161438483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161438483 — identifiers, structure, computed properties (public domain)

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