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

IUPACcis-(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
SMILESCC1CCN(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
InChIInChI=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
InChIKeyVYYNVKOKJFYGJL-RTBUJMCLSA-N
MW620.59 g/mol
LogP3.40
Rot. Bonds9

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 Namecis-(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 CID161438483
Molecular FormulaC29H42BrN5O5
Molecular Weight620.59 g/mol
Exact Mass619.24
IUPAC Namecis-(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
SMILESCC1CCN(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
InChIInChI=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
InChIKeyVYYNVKOKJFYGJL-RTBUJMCLSA-N
XLogP3.40
TPSA142.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.59
LogP ≤ 53.40
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(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 with MolForge

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Related Compounds

cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170099976
1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one
CID 170099201
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
(1R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598646
(1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598660
cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 152733513
tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156770413
2-[5-chloro-8-[(2Z,4Z)-2,5-diaminopenta-2,4-dienoxy]-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170245684
cis-(1S,2R)-2-[(1S)-5-bromo-8-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 150388829
(1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598499
(1R)-2-[(1S)-5-bromo-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598465
cis-(1S,2R)-2-[5-bromo-8-[(2-ethyltriazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170099011

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).