(4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C36H54N6O7 — CID 70842254

IUPAC(4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)C1C[C@@H](Oc2cc(C)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C36H54N6O7/c1-10-11-25(29(43)32(45)38-21-12-13-21)39-31(44)27-18-23(49-28-16-20(2)37-26-17-22(48-9)14-15-24(26)28)19-42(27)33(46)30(35(3,4)5)40-34(47)41-36(6,7)8/h14-17,21,23,25,27,29-30,43H,10-13,18-19H2,1-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t23-,25+,27?,29?,30?/m1/s1
InChIKeySXORCXRANLUQNW-XIDOSEBMSA-N
MW682.86 g/mol
LogP3.34
Rot. Bonds12

About (4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 70842254) has the molecular formula C36H54N6O7 and a molecular weight of 682.86 g/mol. Its IUPAC name is (4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide
PubChem CID70842254
Molecular FormulaC36H54N6O7
Molecular Weight682.86 g/mol
Exact Mass682.41
IUPAC Name(4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)C1C[C@@H](Oc2cc(C)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C36H54N6O7/c1-10-11-25(29(43)32(45)38-21-12-13-21)39-31(44)27-18-23(49-28-16-20(2)37-26-17-22(48-9)14-15-24(26)28)19-42(27)33(46)30(35(3,4)5)40-34(47)41-36(6,7)8/h14-17,21,23,25,27,29-30,43H,10-13,18-19H2,1-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t23-,25+,27?,29?,30?/m1/s1
InChIKeySXORCXRANLUQNW-XIDOSEBMSA-N
XLogP3.34
TPSA171.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.86
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59539050
(2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 68761856
(2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 68736981
(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide
CID 143722676
(3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 160888226
(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 118074966
(2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid
CID 69031112
(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)-2,3-dioxo-4-propylcyclobutyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 87150805
(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 59024710
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595
ethyl 1-[[4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 20773631
2-(cyclopropylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylic acid
CID 141060869

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 70842254) is (4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide is CCC[C@H](NC(=O)C1C[C@@H](Oc2cc(C)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C(O)C(=O)NC1CC1.
What is the InChIKey of (4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is SXORCXRANLUQNW-XIDOSEBMSA-N. The full InChI is InChI=1S/C36H54N6O7/c1-10-11-25(29(43)32(45)38-21-12-13-21)39-31(44)27-18-23(49-28-16-20(2)37-26-17-22(48-9)14-15-24(26)28)19-42(27)33(46)30(35(3,4)5)40-34(47)41-36(6,7)8/h14-17,21,23,25,27,29-30,43H,10-13,18-19H2,1-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t23-,25+,27?,29?,30?/m1/s1.
What are the key properties of (4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide?
(4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 682.86 g/mol, XLogP of 3.34, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 70842254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).