methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

C35H40N8O7 — CID 146518916

IUPACmethyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
SMILESCCCN(Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]5)cc(c2-4)OC3)[nH]1)C(=O)CNC=O
InChIInChI=1S/C35H40N8O7/c1-4-6-42(31(45)14-36-20-44)16-29-37-12-25(40-29)21-8-23-18-50-28-11-22(9-24-19-49-27(10-21)33(23)34(24)28)26-13-38-30(41-26)17-43(7-5-2)32(46)15-39-35(47)48-3/h8-13,20H,4-7,14-19H2,1-3H3,(H,36,44)(H,37,40)(H,38,41)(H,39,47)
InChIKeyBTPMIGRBKWVCMR-UHFFFAOYSA-N
MW684.75 g/mol
LogP3.50
Rot. Bonds15

About methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 146518916) has the molecular formula C35H40N8O7 and a molecular weight of 684.75 g/mol. Its IUPAC name is methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
PubChem CID146518916
Molecular FormulaC35H40N8O7
Molecular Weight684.75 g/mol
Exact Mass684.30
IUPAC Namemethyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
SMILESCCCN(Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]5)cc(c2-4)OC3)[nH]1)C(=O)CNC=O
InChIInChI=1S/C35H40N8O7/c1-4-6-42(31(45)14-36-20-44)16-29-37-12-25(40-29)21-8-23-18-50-28-11-22(9-24-19-49-27(10-21)33(23)34(24)28)26-13-38-30(41-26)17-43(7-5-2)32(46)15-39-35(47)48-3/h8-13,20H,4-7,14-19H2,1-3H3,(H,36,44)(H,37,40)(H,38,41)(H,39,47)
InChIKeyBTPMIGRBKWVCMR-UHFFFAOYSA-N
XLogP3.50
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.75
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 146518916) is methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CCCN(Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]5)cc(c2-4)OC3)[nH]1)C(=O)CNC=O.
What is the InChIKey of methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
The InChIKey is BTPMIGRBKWVCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O7/c1-4-6-42(31(45)14-36-20-44)16-29-37-12-25(40-29)21-8-23-18-50-28-11-22(9-24-19-49-27(10-21)33(23)34(24)28)26-13-38-30(41-26)17-43(7-5-2)32(46)15-39-35(47)48-3/h8-13,20H,4-7,14-19H2,1-3H3,(H,36,44)(H,37,40)(H,38,41)(H,39,47).
What are the key properties of methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 684.75 g/mol, XLogP of 3.50, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[5-[13-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 146518916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).