methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C33H46N6O6 — CID 168764369

IUPACmethyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC[C@@H](CO)NC(=O)C1(c2cccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C(C3CCC3)C3(C)CC3)c2)CCN(C(=O)OC)C1
InChIInChI=1S/C33H46N6O6/c1-5-23(19-40)36-30(43)33(15-17-39(20-33)31(44)45-4)22-10-7-11-24(18-22)35-29(42)27(37-28(41)25-12-16-34-38(25)3)26(21-8-6-9-21)32(2)13-14-32/h7,10-12,16,18,21,23,26-27,40H,5-6,8-9,13-15,17,19-20H2,1-4H3,(H,35,42)(H,36,43)(H,37,41)/t23-,26?,27-,33?/m0/s1
InChIKeyMEGQYHSKAQFHLQ-XOCLFDFMSA-N
MW622.77 g/mol
LogP2.97
Rot. Bonds12

About methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 168764369) has the molecular formula C33H46N6O6 and a molecular weight of 622.77 g/mol. Its IUPAC name is methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID168764369
Molecular FormulaC33H46N6O6
Molecular Weight622.77 g/mol
Exact Mass622.35
IUPAC Namemethyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC[C@@H](CO)NC(=O)C1(c2cccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C(C3CCC3)C3(C)CC3)c2)CCN(C(=O)OC)C1
InChIInChI=1S/C33H46N6O6/c1-5-23(19-40)36-30(43)33(15-17-39(20-33)31(44)45-4)22-10-7-11-24(18-22)35-29(42)27(37-28(41)25-12-16-34-38(25)3)26(21-8-6-9-21)32(2)13-14-32/h7,10-12,16,18,21,23,26-27,40H,5-6,8-9,13-15,17,19-20H2,1-4H3,(H,35,42)(H,36,43)(H,37,41)/t23-,26?,27-,33?/m0/s1
InChIKeyMEGQYHSKAQFHLQ-XOCLFDFMSA-N
XLogP2.97
TPSA154.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.77
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

N-[(2S)-1-(4,4-difluorocyclohexyl)-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 163601074
N-[(2S)-1-cyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-1-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 168764338
N-[(2S)-1-cyclobutyl-3-[4-[2-[(1-methylcyclobutyl)methylamino]-1-morpholin-4-yl-2-oxoethyl]anilino]-1-(1-methylcyclopropyl)-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 168764320
methyl 3-[3-[(4S)-5-cyclobutyl-2,6-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]-3-oxo-2-azoniabicyclo[4.1.0]heptan-2-yl]phenyl]-3-(1-cyclobutylethylcarbamoyl)pyrrolidine-1-carboxylate
CID 163580333
N-[(2S)-1-cyclobutyl-1-(1-methylcyclopropyl)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 168764463
N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopentan-2-yl]-2-methylpyrazole-3-carboxamide
CID 156779274
N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154618162
N-[(2S)-1,1-dicyclopropyl-3-[[6-(5-oxa-8-azaspiro[3.5]nonan-8-yl)-3-pyridinyl]amino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 168764451
N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154677283
N-[(2S)-1,1-dicyclopropyl-3-[3-[3-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2-oxazole-3-carboxamide
CID 163828537
1-(3-chlorophenyl)-N-(1-hydroxybutan-2-yl)cyclopropane-1-carboxamide
CID 110438189
N-[(2S)-3-cyclobutyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxobutan-2-yl]-2-methylpyrazole-3-carboxamide
CID 156779265

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 168764369) is methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC[C@@H](CO)NC(=O)C1(c2cccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C(C3CCC3)C3(C)CC3)c2)CCN(C(=O)OC)C1.
What is the InChIKey of methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MEGQYHSKAQFHLQ-XOCLFDFMSA-N. The full InChI is InChI=1S/C33H46N6O6/c1-5-23(19-40)36-30(43)33(15-17-39(20-33)31(44)45-4)22-10-7-11-24(18-22)35-29(42)27(37-28(41)25-12-16-34-38(25)3)26(21-8-6-9-21)32(2)13-14-32/h7,10-12,16,18,21,23,26-27,40H,5-6,8-9,13-15,17,19-20H2,1-4H3,(H,35,42)(H,36,43)(H,37,41)/t23-,26?,27-,33?/m0/s1.
What are the key properties of methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 622.77 g/mol, XLogP of 2.97, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(2S)-3-cyclobutyl-3-(1-methylcyclopropyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168764369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).