methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid

C47H62N4O13 — CID 159146297

IUPACmethanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)NCNC(=O)/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21.C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)O)=C\CC[C@@]1(C)O[C@@H]21.NCN
InChIInChI=1S/C31H38N2O8.C15H18O5.CH6N2/c1-16-20-11-9-18(7-5-13-30(3)24(40-30)22(20)38-28(16)36)26(34)32-15-33-27(35)19-8-6-14-31(4)25(41-31)23-21(12-10-19)17(2)29(37)39-23;1-8-10-6-5-9(13(16)17)4-3-7-15(2)12(20-15)11(10)19-14(8)18;2-1-3/h7-8,20-25H,1-2,5-6,9-15H2,3-4H3,(H,32,34)(H,33,35);4,10-12H,1,3,5-7H2,2H3,(H,16,17);1-3H2/b18-7+,19-8+;9-4+;/t20-,21-,22-,23-,24-,25-,30+,31+;10-,11-,12-,15+;/m00./s1
InChIKeyKISLSJLIOJIOQZ-AMVSBMHBSA-N
MW891.03 g/mol
LogP3.38
Rot. Bonds5

About methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid

methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid (PubChem CID 159146297) has the molecular formula C47H62N4O13 and a molecular weight of 891.03 g/mol. Its IUPAC name is methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid.

Molecular Properties

Compound Namemethanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid
PubChem CID159146297
Molecular FormulaC47H62N4O13
Molecular Weight891.03 g/mol
Exact Mass890.43
IUPAC Namemethanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)NCNC(=O)/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21.C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)O)=C\CC[C@@]1(C)O[C@@H]21.NCN
InChIInChI=1S/C31H38N2O8.C15H18O5.CH6N2/c1-16-20-11-9-18(7-5-13-30(3)24(40-30)22(20)38-28(16)36)26(34)32-15-33-27(35)19-8-6-14-31(4)25(41-31)23-21(12-10-19)17(2)29(37)39-23;1-8-10-6-5-9(13(16)17)4-3-7-15(2)12(20-15)11(10)19-14(8)18;2-1-3/h7-8,20-25H,1-2,5-6,9-15H2,3-4H3,(H,32,34)(H,33,35);4,10-12H,1,3,5-7H2,2H3,(H,16,17);1-3H2/b18-7+,19-8+;9-4+;/t20-,21-,22-,23-,24-,25-,30+,31+;10-,11-,12-,15+;/m00./s1
InChIKeyKISLSJLIOJIOQZ-AMVSBMHBSA-N
XLogP3.38
TPSA264.03 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.03
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid with MolForge

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Related Compounds

(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 123918647
[(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbamate
CID 86567512
4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylcarbamoyloxy]butyl N-[[(1S,2S,4R,7E)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]carbamate
CID 140938688
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 121390743
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[10-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]decyl]carbamate
CID 121390733
4-[carboxy-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]amino]butyl-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]carbamic acid
CID 135305865
(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 118245689
(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(2-methylimidazole-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 123566254
3-O-[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl] 1-O-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] propanedioate
CID 140938687
2-(dimethylamino)ethyl [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbonate
CID 123623273
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 12-aminododecanoate
CID 87724883
[(1S,2S,4R,7E,11S)-4,12,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 145095806

Frequently Asked Questions

What is the IUPAC name of methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid?
The IUPAC name of methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid (CID 159146297) is methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid.
What is the SMILES notation for methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid?
The canonical SMILES for methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid is C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)NCNC(=O)/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21.C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)O)=C\CC[C@@]1(C)O[C@@H]21.NCN.
What is the InChIKey of methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid?
The InChIKey is KISLSJLIOJIOQZ-AMVSBMHBSA-N. The full InChI is InChI=1S/C31H38N2O8.C15H18O5.CH6N2/c1-16-20-11-9-18(7-5-13-30(3)24(40-30)22(20)38-28(16)36)26(34)32-15-33-27(35)19-8-6-14-31(4)25(41-31)23-21(12-10-19)17(2)29(37)39-23;1-8-10-6-5-9(13(16)17)4-3-7-15(2)12(20-15)11(10)19-14(8)18;2-1-3/h7-8,20-25H,1-2,5-6,9-15H2,3-4H3,(H,32,34)(H,33,35);4,10-12H,1,3,5-7H2,2H3,(H,16,17);1-3H2/b18-7+,19-8+;9-4+;/t20-,21-,22-,23-,24-,25-,30+,31+;10-,11-,12-,15+;/m00./s1.
What are the key properties of methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid?
methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid has a molecular weight of 891.03 g/mol, XLogP of 3.38, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methanediamine;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-N-[[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbonyl]amino]methyl]-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxamide;(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylic acid is sourced from PubChem (CID 159146297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).