1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine

C129H205N21O25 — CID 161210627

IUPAC1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine
SMILESCC.CC(C)C(CC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccc(C(=O)NCCCCC(=O)ON2C(=O)CCC2=O)cc1)C(C)C.CC(C)C(CC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)C(C)C.CN.CN.CNC(=O)c1ccc(CNC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(CC(=O)C(C(C)C)N(C)C)C(C)C)cc1
InChIInChI=1S/C46H69N7O10.C41H60N6O9.C38H60N6O6.C2H6.2CH5N/c1-28(2)33(26-36(54)40(29(3)4)49(7)8)44(60)50(9)41(30(5)6)46(62)52-25-13-15-35(52)45(61)51-24-12-14-34(51)43(59)48-27-31-17-19-32(20-18-31)42(58)47-23-11-10-16-39(57)63-53-37(55)21-22-38(53)56;1-24(2)29(22-32(48)35(25(3)4)43(7)8)38(52)44(9)36(26(5)6)40(54)46-21-11-13-31(46)39(53)45-20-10-12-30(45)37(51)42-23-27-14-16-28(17-15-27)41(55)56-47-33(49)18-19-34(47)50;1-23(2)28(21-31(45)32(24(3)4)41(8)9)36(48)42(10)33(25(5)6)38(50)44-20-12-14-30(44)37(49)43-19-11-13-29(43)35(47)40-22-26-15-17-27(18-16-26)34(46)39-7;3*1-2/h17-20,28-30,33-35,40-41H,10-16,21-27H2,1-9H3,(H,47,58)(H,48,59);14-17,24-26,29-31,35-36H,10-13,18-23H2,1-9H3,(H,42,51);15-18,23-25,28-30,32-33H,11-14,19-22H2,1-10H3,(H,39,46)(H,40,47);1-2H3;2*2H2,1H3
InChIKeyUWEKJKHAGODOJL-UHFFFAOYSA-N
MW2450.18 g/mol
LogP9.02
Rot. Bonds52

About 1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine

1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine (PubChem CID 161210627) has the molecular formula C129H205N21O25 and a molecular weight of 2450.18 g/mol. Its IUPAC name is 1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine.

Molecular Properties

Compound Name1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine
PubChem CID161210627
Molecular FormulaC129H205N21O25
Molecular Weight2450.18 g/mol
Exact Mass2448.54
IUPAC Name1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine
SMILESCC.CC(C)C(CC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccc(C(=O)NCCCCC(=O)ON2C(=O)CCC2=O)cc1)C(C)C.CC(C)C(CC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)C(C)C.CN.CN.CNC(=O)c1ccc(CNC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(CC(=O)C(C(C)C)N(C)C)C(C)C)cc1
InChIInChI=1S/C46H69N7O10.C41H60N6O9.C38H60N6O6.C2H6.2CH5N/c1-28(2)33(26-36(54)40(29(3)4)49(7)8)44(60)50(9)41(30(5)6)46(62)52-25-13-15-35(52)45(61)51-24-12-14-34(51)43(59)48-27-31-17-19-32(20-18-31)42(58)47-23-11-10-16-39(57)63-53-37(55)21-22-38(53)56;1-24(2)29(22-32(48)35(25(3)4)43(7)8)38(52)44(9)36(26(5)6)40(54)46-21-11-13-31(46)39(53)45-20-10-12-30(45)37(51)42-23-27-14-16-28(17-15-27)41(55)56-47-33(49)18-19-34(47)50;1-23(2)28(21-31(45)32(24(3)4)41(8)9)36(48)42(10)33(25(5)6)38(50)44-20-12-14-30(44)37(49)43-19-11-13-29(43)35(47)40-22-26-15-17-27(18-16-26)34(46)39-7;3*1-2/h17-20,28-30,33-35,40-41H,10-16,21-27H2,1-9H3,(H,47,58)(H,48,59);14-17,24-26,29-31,35-36H,10-13,18-23H2,1-9H3,(H,42,51);15-18,23-25,28-30,32-33H,11-14,19-22H2,1-10H3,(H,39,46)(H,40,47);1-2H3;2*2H2,1H3
InChIKeyUWEKJKHAGODOJL-UHFFFAOYSA-N
XLogP9.02
TPSA568.62 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds52
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002450.18
LogP ≤ 59.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine with MolForge

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Related Compounds

1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[5-(methylamino)-5-oxopentyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 5-[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoate;methanamine
CID 167537804
benzyl (2R)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131722144
tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 70098255
(2,5-dioxopyrrolidin-1-yl) 6-[(4-benzoylbenzoyl)amino]hexanoate
CID 18671258
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-1-[[5-oxo-5-(pentylamino)pentyl]amino]-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate;methanamine
CID 167672034
(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
(2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate
CID 123348093
methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate
CID 60613077
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,5S)-1-[(2S)-2-[(2S)-2-(benzylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158625445
[(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate
CID 163445171
1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide
CID 170613098
(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2S,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 158063222

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine?
The IUPAC name of 1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine (CID 161210627) is 1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine.
What is the SMILES notation for 1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine?
The canonical SMILES for 1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine is CC.CC(C)C(CC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccc(C(=O)NCCCCC(=O)ON2C(=O)CCC2=O)cc1)C(C)C.CC(C)C(CC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)C(C)C.CN.CN.CNC(=O)c1ccc(CNC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(CC(=O)C(C(C)C)N(C)C)C(C)C)cc1.
What is the InChIKey of 1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine?
The InChIKey is UWEKJKHAGODOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H69N7O10.C41H60N6O9.C38H60N6O6.C2H6.2CH5N/c1-28(2)33(26-36(54)40(29(3)4)49(7)8)44(60)50(9)41(30(5)6)46(62)52-25-13-15-35(52)45(61)51-24-12-14-34(51)43(59)48-27-31-17-19-32(20-18-31)42(58)47-23-11-10-16-39(57)63-53-37(55)21-22-38(53)56;1-24(2)29(22-32(48)35(25(3)4)43(7)8)38(52)44(9)36(26(5)6)40(54)46-21-11-13-31(46)39(53)45-20-10-12-30(45)37(51)42-23-27-14-16-28(17-15-27)41(55)56-47-33(49)18-19-34(47)50;1-23(2)28(21-31(45)32(24(3)4)41(8)9)36(48)42(10)33(25(5)6)38(50)44-20-12-14-30(44)37(49)43-19-11-13-29(43)35(47)40-22-26-15-17-27(18-16-26)34(46)39-7;3*1-2/h17-20,28-30,33-35,40-41H,10-16,21-27H2,1-9H3,(H,47,58)(H,48,59);14-17,24-26,29-31,35-36H,10-13,18-23H2,1-9H3,(H,42,51);15-18,23-25,28-30,32-33H,11-14,19-22H2,1-10H3,(H,39,46)(H,40,47);1-2H3;2*2H2,1H3.
What are the key properties of 1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine?
1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine has a molecular weight of 2450.18 g/mol, XLogP of 9.02, 52 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[[1-[1-[2-[[5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]benzoyl]amino]pentanoate;ethane;methanamine is sourced from PubChem (CID 161210627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).