N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide

C43H49N7O4 — CID 134270200

IUPACN-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide
SMILESCCCN(C)Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CCC)C(=O)[C@H](NC(=O)C6CCCC6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1
InChIInChI=1S/C43H49N7O4/c1-4-15-49(3)23-37-44-21-33(46-37)29-17-31-25-54-36-20-30(18-32-26-53-35(19-29)39(31)40(32)36)34-22-45-38(47-34)24-50(16-5-2)43(52)41(27-11-7-6-8-12-27)48-42(51)28-13-9-10-14-28/h6-8,11-12,17-22,28,41H,4-5,9-10,13-16,23-26H2,1-3H3,(H,44,46)(H,45,47)(H,48,51)/t41-/m1/s1
InChIKeyWGGAXHJKRKQASZ-VQJSHJPSSA-N
MW727.91 g/mol
LogP7.55
Rot. Bonds14

About N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide

N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide (PubChem CID 134270200) has the molecular formula C43H49N7O4 and a molecular weight of 727.91 g/mol. Its IUPAC name is N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide
PubChem CID134270200
Molecular FormulaC43H49N7O4
Molecular Weight727.91 g/mol
Exact Mass727.38
IUPAC NameN-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide
SMILESCCCN(C)Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CCC)C(=O)[C@H](NC(=O)C6CCCC6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1
InChIInChI=1S/C43H49N7O4/c1-4-15-49(3)23-37-44-21-33(46-37)29-17-31-25-54-36-20-30(18-32-26-53-35(19-29)39(31)40(32)36)34-22-45-38(47-34)24-50(16-5-2)43(52)41(27-11-7-6-8-12-27)48-42(51)28-13-9-10-14-28/h6-8,11-12,17-22,28,41H,4-5,9-10,13-16,23-26H2,1-3H3,(H,44,46)(H,45,47)(H,48,51)/t41-/m1/s1
InChIKeyWGGAXHJKRKQASZ-VQJSHJPSSA-N
XLogP7.55
TPSA128.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide?
The IUPAC name of N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide (CID 134270200) is N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide is CCCN(C)Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CCC)C(=O)[C@H](NC(=O)C6CCCC6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1.
What is the InChIKey of N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide?
The InChIKey is WGGAXHJKRKQASZ-VQJSHJPSSA-N. The full InChI is InChI=1S/C43H49N7O4/c1-4-15-49(3)23-37-44-21-33(46-37)29-17-31-25-54-36-20-30(18-32-26-53-35(19-29)39(31)40(32)36)34-22-45-38(47-34)24-50(16-5-2)43(52)41(27-11-7-6-8-12-27)48-42(51)28-13-9-10-14-28/h6-8,11-12,17-22,28,41H,4-5,9-10,13-16,23-26H2,1-3H3,(H,44,46)(H,45,47)(H,48,51)/t41-/m1/s1.
What are the key properties of N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide?
N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide has a molecular weight of 727.91 g/mol, XLogP of 7.55, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]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-oxo-1-phenylethyl]cyclopentanecarboxamide is sourced from PubChem (CID 134270200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).