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

C29H42BrN5O5 — CID 170099976

IUPACcis-(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
SMILESCC(C)N(N)/C=C(\N)COc1ccc(Br)c2c1C(CN1C[C@@H](C)CC1=O)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CC2
InChIInChI=1S/C29H42BrN5O5/c1-17(2)35(32)14-19(31)16-40-25-9-8-23(30)22-10-11-34(28(37)20-6-4-5-7-21(20)29(38)39)24(27(22)25)15-33-13-18(3)12-26(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?/m0/s1
InChIKeyNXVWXRTZDVOEHI-KLWLWPFDSA-N
MW620.59 g/mol
LogP3.40
Rot. Bonds9

About 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

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 (PubChem CID 170099976) has the molecular formula C29H42BrN5O5 and a molecular weight of 620.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID170099976
Molecular FormulaC29H42BrN5O5
Molecular Weight620.59 g/mol
Exact Mass619.24
IUPAC Namecis-(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
SMILESCC(C)N(N)/C=C(\N)COc1ccc(Br)c2c1C(CN1C[C@@H](C)CC1=O)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CC2
InChIInChI=1S/C29H42BrN5O5/c1-17(2)35(32)14-19(31)16-40-25-9-8-23(30)22-10-11-34(28(37)20-6-4-5-7-21(20)29(38)39)24(27(22)25)15-33-13-18(3)12-26(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?/m0/s1
InChIKeyNXVWXRTZDVOEHI-KLWLWPFDSA-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-[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 with MolForge

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Related Compounds

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
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
(4R)-1-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methylpyrrolidin-2-one
CID 175927952
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
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
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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(N)/C=C(\N)COc1ccc(Br)c2c1C(CN1C[C@@H](C)CC1=O)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CC2.
What is the InChIKey of 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?
The InChIKey is NXVWXRTZDVOEHI-KLWLWPFDSA-N. The full InChI is InChI=1S/C29H42BrN5O5/c1-17(2)35(32)14-19(31)16-40-25-9-8-23(30)22-10-11-34(28(37)20-6-4-5-7-21(20)29(38)39)24(27(22)25)15-33-13-18(3)12-26(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?/m0/s1.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 170099976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).