3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

C59H79N11O11 — CID 158523978

IUPAC3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1ccc(C)n(Cc2nc3c(CC(C)C)cccc3[nH]2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.Cc1ccc(N)c(=O)n1Cc1nc2c(CC(C)C)cccc2[nH]1
InChIInChI=1S/C30H39N5O5.C18H22N4O.C11H18N2O5/c1-19(2)16-21-10-9-12-24-28(21)33-26(31-24)18-35-20(3)14-15-22(29(35)38)17-25(36)23(32-30(39)40-6)11-7-8-13-27(37)34(4)5;1-11(2)9-13-5-4-6-15-17(13)21-16(20-15)10-22-12(3)7-8-14(19)18(22)23;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3/h8-10,12-15,19,23H,7,11,16-18H2,1-6H3,(H,31,33)(H,32,39);4-8,11H,9-10,19H2,1-3H3,(H,20,21);5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16)/b13-8+;;7-5+/t23-;;8-/m0.0/s1
InChIKeyHMOGKBIDVGOXPP-OWAJQDNASA-N
MW1118.35 g/mol
LogP6.62
Rot. Bonds22

About 3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 158523978) has the molecular formula C59H79N11O11 and a molecular weight of 1118.35 g/mol. Its IUPAC name is 3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

Molecular Properties

Compound Name3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
PubChem CID158523978
Molecular FormulaC59H79N11O11
Molecular Weight1118.35 g/mol
Exact Mass1117.60
IUPAC Name3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1ccc(C)n(Cc2nc3c(CC(C)C)cccc3[nH]2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.Cc1ccc(N)c(=O)n1Cc1nc2c(CC(C)C)cccc2[nH]1
InChIInChI=1S/C30H39N5O5.C18H22N4O.C11H18N2O5/c1-19(2)16-21-10-9-12-24-28(21)33-26(31-24)18-35-20(3)14-15-22(29(35)38)17-25(36)23(32-30(39)40-6)11-7-8-13-27(37)34(4)5;1-11(2)9-13-5-4-6-15-17(13)21-16(20-15)10-22-12(3)7-8-14(19)18(22)23;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3/h8-10,12-15,19,23H,7,11,16-18H2,1-6H3,(H,31,33)(H,32,39);4-8,11H,9-10,19H2,1-3H3,(H,20,21);5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16)/b13-8+;;7-5+/t23-;;8-/m0.0/s1
InChIKeyHMOGKBIDVGOXPP-OWAJQDNASA-N
XLogP6.62
TPSA299.03 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001118.35
LogP ≤ 56.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

Bremelanotide
CID 9941379
Bremelanotide Acetate
CID 91971505
L 687908
CID 6439337
tert-butyl N-[(E,2S,3S,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate
CID 5327470
Carbamic acid, (5-((1-(((1H-benzimidazol-2-ylmethyl)amino)carbonyl)-2-methylbutyl)amino)-2-hydroxy-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(1R*,2R*)))-
CID 453090
tert-butyl N-[(1S,2S,4R)-5-[[(1S)-1-(1H-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
CID 453544
tert-butyl N-[(1S,2S,4R)-5-[[(1S)-2-(1H-benzimidazol-2-ylmethylamino)-2-oxo-1-phenyl-ethyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
CID 5479301
((S)-1-{(2S,4R)-4-Hydroxy-2-[5-(4-{2-[(2S,4R)-4-hydroxy-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-1H-benzoimidazol-5-yl}-phenyl)-1H-benzoimidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 67312665
Statine deriv. 40
CID 5327530
Hydroxyethylene deriv. 12
CID 6538727
H-Nle-Asp(1)-His-D-Phe-Arg-Trp-Lys(1)-OH
CID 11297620
(2S)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-N-[(2S,3R,4S,5S)-5-[[(2R)-2-[[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 44340371

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?
The IUPAC name of 3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (CID 158523978) is 3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.
What is the SMILES notation for 3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?
The canonical SMILES for 3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1ccc(C)n(Cc2nc3c(CC(C)C)cccc3[nH]2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.Cc1ccc(N)c(=O)n1Cc1nc2c(CC(C)C)cccc2[nH]1.
What is the InChIKey of 3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?
The InChIKey is HMOGKBIDVGOXPP-OWAJQDNASA-N. The full InChI is InChI=1S/C30H39N5O5.C18H22N4O.C11H18N2O5/c1-19(2)16-21-10-9-12-24-28(21)33-26(31-24)18-35-20(3)14-15-22(29(35)38)17-25(36)23(32-30(39)40-6)11-7-8-13-27(37)34(4)5;1-11(2)9-13-5-4-6-15-17(13)21-16(20-15)10-22-12(3)7-8-14(19)18(22)23;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3/h8-10,12-15,19,23H,7,11,16-18H2,1-6H3,(H,31,33)(H,32,39);4-8,11H,9-10,19H2,1-3H3,(H,20,21);5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16)/b13-8+;;7-5+/t23-;;8-/m0.0/s1.
What are the key properties of 3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?
3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 1118.35 g/mol, XLogP of 6.62, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 158523978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).