methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C34H39N9O5S2 — CID 155053390

About methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 155053390) has the molecular formula C34H39N9O5S2 and a molecular weight of 717.88 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 155053390
• Molecular Formula: C34H39N9O5S2
• Molecular Weight: 717.88 g/mol
• Exact Mass: 717.25
• IUPAC Name: methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCCC1c1ncc(-c2cc3sc(-c4ccc5nc(C(/C=C\CNC=O)C(NC(N)=O)C(C)C)[nH]c5c4)cc3s2)[nH]1
• InChI: InChI=1S/C34H39N9O5S2/c1-18(2)30(42-33(35)46)20(6-4-10-36-17-44)31-39-21-9-8-19(12-22(21)40-31)25-13-27-28(49-25)14-26(50-27)23-15-37-32(41-23)24-7-5-11-43(24)29(45)16-38-34(47)48-3/h4,6,8-9,12-15,17-18,20,24,30H,5,7,10-11,16H2,1-3H3,(H,36,44)(H,37,41)(H,38,47)(H,39,40)(H3,35,42,46)/b6-4-
• InChIKey: CVQYOZAHLZTWLF-XQRVVYSFSA-N
• XLogP: 4.99
• TPSA: 200.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.88
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 155053390) is methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCCC1c1ncc(-c2cc3sc(-c4ccc5nc(C(/C=C\CNC=O)C(NC(N)=O)C(C)C)[nH]c5c4)cc3s2)[nH]1.

What is the InChIKey of methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is CVQYOZAHLZTWLF-XQRVVYSFSA-N. The full InChI is InChI=1S/C34H39N9O5S2/c1-18(2)30(42-33(35)46)20(6-4-10-36-17-44)31-39-21-9-8-19(12-22(21)40-31)25-13-27-28(49-25)14-26(50-27)23-15-37-32(41-23)24-7-5-11-43(24)29(45)16-38-34(47)48-3/h4,6,8-9,12-15,17-18,20,24,30H,5,7,10-11,16H2,1-3H3,(H,36,44)(H,37,41)(H,38,47)(H,39,40)(H3,35,42,46)/b6-4-.

What are the key properties of methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 717.88 g/mol, XLogP of 4.99, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[2-[2-[(Z)-5-(carbamoylamino)-1-formamido-6-methylhept-2-en-4-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 155053390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).