cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C31H36BrF2N5O5 — CID 170245038

IUPACcis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCN(N)/C(=C(\N)COc1ccc(Br)c2c1[C@@H](CN1Cc3ccccc3C1=O)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CC2)C(F)F
InChIInChI=1S/C31H36BrF2N5O5/c1-37(36)27(28(33)34)23(35)16-44-25-11-10-22(32)21-12-13-39(30(41)19-8-4-5-9-20(19)31(42)43)24(26(21)25)15-38-14-17-6-2-3-7-18(17)29(38)40/h2-3,6-7,10-11,19-20,24,28H,4-5,8-9,12-16,35-36H2,1H3,(H,42,43)/b27-23-/t19-,20+,24-/m1/s1
InChIKeyAQRNWFFCCNHXKA-YJPYADQKSA-N
MW676.56 g/mol
LogP4.04
Rot. Bonds9

About cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 170245038) has the molecular formula C31H36BrF2N5O5 and a molecular weight of 676.56 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID170245038
Molecular FormulaC31H36BrF2N5O5
Molecular Weight676.56 g/mol
Exact Mass675.19
IUPAC Namecis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCN(N)/C(=C(\N)COc1ccc(Br)c2c1[C@@H](CN1Cc3ccccc3C1=O)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CC2)C(F)F
InChIInChI=1S/C31H36BrF2N5O5/c1-37(36)27(28(33)34)23(35)16-44-25-11-10-22(32)21-12-13-39(30(41)19-8-4-5-9-20(19)31(42)43)24(26(21)25)15-38-14-17-6-2-3-7-18(17)29(38)40/h2-3,6-7,10-11,19-20,24,28H,4-5,8-9,12-16,35-36H2,1H3,(H,42,43)/b27-23-/t19-,20+,24-/m1/s1
InChIKeyAQRNWFFCCNHXKA-YJPYADQKSA-N
XLogP4.04
TPSA142.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.56
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-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(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 170245038) is cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-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(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-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(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is CN(N)/C(=C(\N)COc1ccc(Br)c2c1[C@@H](CN1Cc3ccccc3C1=O)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CC2)C(F)F.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is AQRNWFFCCNHXKA-YJPYADQKSA-N. The full InChI is InChI=1S/C31H36BrF2N5O5/c1-37(36)27(28(33)34)23(35)16-44-25-11-10-22(32)21-12-13-39(30(41)19-8-4-5-9-20(19)31(42)43)24(26(21)25)15-38-14-17-6-2-3-7-18(17)29(38)40/h2-3,6-7,10-11,19-20,24,28H,4-5,8-9,12-16,35-36H2,1H3,(H,42,43)/b27-23-/t19-,20+,24-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 676.56 g/mol, XLogP of 4.04, 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(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170245038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).