2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid

C34H39BrN6O7 — CID 174097578

IUPAC2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid
SMILESC=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)NC1[C@H]2/C=C\CCCCOC(=O)Nc1ccc2c(C(C)=O)nn(CC(=O)O)c2c1
InChIInChI=1S/C34H39BrN6O7/c1-4-14-47-19-34-17-25(32(45)39-31-20(2)10-13-27(35)38-31)37-30(34)24(34)9-7-5-6-8-15-48-33(46)36-22-11-12-23-26(16-22)41(18-28(43)44)40-29(23)21(3)42/h4,7,9-13,16,24-25,30,37H,1,5-6,8,14-15,17-19H2,2-3H3,(H,36,46)(H,43,44)(H,38,39,45)/b9-7-/t24-,25+,30?,34-/m1/s1
InChIKeyDGKJWTDCTXTTQW-PAWIRMNASA-N
MW723.62 g/mol
LogP5.25
Rot. Bonds16

About 2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid

2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid (PubChem CID 174097578) has the molecular formula C34H39BrN6O7 and a molecular weight of 723.62 g/mol. Its IUPAC name is 2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid
PubChem CID174097578
Molecular FormulaC34H39BrN6O7
Molecular Weight723.62 g/mol
Exact Mass722.21
IUPAC Name2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid
SMILESC=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)NC1[C@H]2/C=C\CCCCOC(=O)Nc1ccc2c(C(C)=O)nn(CC(=O)O)c2c1
InChIInChI=1S/C34H39BrN6O7/c1-4-14-47-19-34-17-25(32(45)39-31-20(2)10-13-27(35)38-31)37-30(34)24(34)9-7-5-6-8-15-48-33(46)36-22-11-12-23-26(16-22)41(18-28(43)44)40-29(23)21(3)42/h4,7,9-13,16,24-25,30,37H,1,5-6,8,14-15,17-19H2,2-3H3,(H,36,46)(H,43,44)(H,38,39,45)/b9-7-/t24-,25+,30?,34-/m1/s1
InChIKeyDGKJWTDCTXTTQW-PAWIRMNASA-N
XLogP5.25
TPSA173.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.62
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid (CID 174097578) is 2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid is C=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)NC1[C@H]2/C=C\CCCCOC(=O)Nc1ccc2c(C(C)=O)nn(CC(=O)O)c2c1.
What is the InChIKey of 2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid?
The InChIKey is DGKJWTDCTXTTQW-PAWIRMNASA-N. The full InChI is InChI=1S/C34H39BrN6O7/c1-4-14-47-19-34-17-25(32(45)39-31-20(2)10-13-27(35)38-31)37-30(34)24(34)9-7-5-6-8-15-48-33(46)36-22-11-12-23-26(16-22)41(18-28(43)44)40-29(23)21(3)42/h4,7,9-13,16,24-25,30,37H,1,5-6,8,14-15,17-19H2,2-3H3,(H,36,46)(H,43,44)(H,38,39,45)/b9-7-/t24-,25+,30?,34-/m1/s1.
What are the key properties of 2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid?
2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid has a molecular weight of 723.62 g/mol, XLogP of 5.25, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-6-[[(Z)-6-[(3S,5R,6S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-6-yl]hex-5-enoxy]carbonylamino]indazol-1-yl]acetic acid is sourced from PubChem (CID 174097578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).