methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate

C34H38BrN9O7 — CID 166697010

IUPACmethyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate
SMILESCOCc1ccc(Br)c(NC(=O)[C@@H]2CC(C)(CNC(=O)CNC(=O)OC)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C34H38BrN9O7/c1-19(45)30-24-10-21(22-12-36-20(2)37-13-22)6-9-26(24)44(42-30)15-29(47)43-18-34(3,17-39-28(46)14-38-33(49)51-5)11-27(43)32(48)41-31-25(35)8-7-23(40-31)16-50-4/h6-10,12-13,27H,11,14-18H2,1-5H3,(H,38,49)(H,39,46)(H,40,41,48)/t27-,34?/m0/s1
InChIKeyHYMRXZZLHXQOPY-DVRVPOOOSA-N
MW764.64 g/mol
LogP3.03
Rot. Bonds12

About methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate

methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate (PubChem CID 166697010) has the molecular formula C34H38BrN9O7 and a molecular weight of 764.64 g/mol. Its IUPAC name is methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate
PubChem CID166697010
Molecular FormulaC34H38BrN9O7
Molecular Weight764.64 g/mol
Exact Mass763.21
IUPAC Namemethyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate
SMILESCOCc1ccc(Br)c(NC(=O)[C@@H]2CC(C)(CNC(=O)CNC(=O)OC)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C34H38BrN9O7/c1-19(45)30-24-10-21(22-12-36-20(2)37-13-22)6-9-26(24)44(42-30)15-29(47)43-18-34(3,17-39-28(46)14-38-33(49)51-5)11-27(43)32(48)41-31-25(35)8-7-23(40-31)16-50-4/h6-10,12-13,27H,11,14-18H2,1-5H3,(H,38,49)(H,39,46)(H,40,41,48)/t27-,34?/m0/s1
InChIKeyHYMRXZZLHXQOPY-DVRVPOOOSA-N
XLogP3.03
TPSA199.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.64
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide
CID 138626430
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 164517618
(1R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 171817695
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126622999
methyl 2-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-6-bromopyridine-3-carboxylate
CID 126643170
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126642995
(1S,3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643481
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[(propylsulfonylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 156566499
methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 153407185
1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 146404748
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642982
(1R,3S,5R)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 164517613

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate (CID 166697010) is methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate is COCc1ccc(Br)c(NC(=O)[C@@H]2CC(C)(CNC(=O)CNC(=O)OC)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)n1.
What is the InChIKey of methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is HYMRXZZLHXQOPY-DVRVPOOOSA-N. The full InChI is InChI=1S/C34H38BrN9O7/c1-19(45)30-24-10-21(22-12-36-20(2)37-13-22)6-9-26(24)44(42-30)15-29(47)43-18-34(3,17-39-28(46)14-38-33(49)51-5)11-27(43)32(48)41-31-25(35)8-7-23(40-31)16-50-4/h6-10,12-13,27H,11,14-18H2,1-5H3,(H,38,49)(H,39,46)(H,40,41,48)/t27-,34?/m0/s1.
What are the key properties of methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate?
methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 764.64 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[(5S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-bromo-6-(methoxymethyl)-2-pyridinyl]carbamoyl]-3-methylpyrrolidin-3-yl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 166697010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).