methyl N-[2-[[5-[13-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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

C34H38ClN7O5 — CID 134270250

About methyl N-[2-[[5-[13-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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 134270250) has the molecular formula C34H38ClN7O5 and a molecular weight of 660.18 g/mol. Its IUPAC name is methyl N-[2-[[5-[13-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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 Name: methyl N-[2-[[5-[13-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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: 134270250
• Molecular Formula: C34H38ClN7O5
• Molecular Weight: 660.18 g/mol
• Exact Mass: 659.26
• IUPAC Name: methyl N-[2-[[5-[13-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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
• SMILES: CCCN(Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5nc([C@]6(C)CCCN6C)[nH]c5Cl)cc(c2-4)OC3)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C34H38ClN7O5/c1-5-8-42(27(43)15-37-33(44)45-4)16-26-36-14-23(38-26)19-10-21-17-47-25-13-20(11-22-18-46-24(12-19)28(21)29(22)25)30-31(35)40-32(39-30)34(2)7-6-9-41(34)3/h10-14H,5-9,15-18H2,1-4H3,(H,36,38)(H,37,44)(H,39,40)/t34-/m0/s1
• InChIKey: DDJAEGUYKPNUGI-UMSFTDKQSA-N
• XLogP: 5.61
• TPSA: 137.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.18
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[13-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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 134270250) is methyl N-[2-[[5-[13-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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(-c5nc([C@]6(C)CCCN6C)[nH]c5Cl)cc(c2-4)OC3)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[2-[[5-[13-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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 DDJAEGUYKPNUGI-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H38ClN7O5/c1-5-8-42(27(43)15-37-33(44)45-4)16-26-36-14-23(38-26)19-10-21-17-47-25-13-20(11-22-18-46-24(12-19)28(21)29(22)25)30-31(35)40-32(39-30)34(2)7-6-9-41(34)3/h10-14H,5-9,15-18H2,1-4H3,(H,36,38)(H,37,44)(H,39,40)/t34-/m0/s1.

What are the key properties of methyl N-[2-[[5-[13-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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 660.18 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[13-[5-chloro-2-[(2S)-1,2-dimethylpyrrolidin-2-yl]-1H-imidazol-4-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 134270250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).