2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide

C42H54ClN7O5S — CID 170061371

About 2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide

2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide (PubChem CID 170061371) has the molecular formula C42H54ClN7O5S and a molecular weight of 804.46 g/mol. Its IUPAC name is 2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide
• PubChem CID: 170061371
• Molecular Formula: C42H54ClN7O5S
• Molecular Weight: 804.46 g/mol
• Exact Mass: 803.36
• IUPAC Name: 2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide
• SMILES: [H]/N=C(\C)N1C[C@H](CC(=O)NCCCCCCCCNc2cccc(C=O)c2C(=O)N(C)C(C)CCC(=O)NC=O)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C42H54ClN7O5S/c1-27(15-20-36(53)47-26-52)49(5)41(55)39-32(25-51)13-12-14-35(39)45-21-10-8-6-7-9-11-22-46-37(54)23-34-24-50(30(4)44)42-38(28(2)29(3)56-42)40(48-34)31-16-18-33(43)19-17-31/h12-14,16-19,25-27,34,44-45H,6-11,15,20-24H2,1-5H3,(H,46,54)(H,47,52,53)/b44-30+/t27?,34-/m0/s1
• InChIKey: VLRSEJAPPDPHOU-PEGDKKQNSA-N
• XLogP: 7.33
• TPSA: 164.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.46
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide?

The IUPAC name of 2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide (CID 170061371) is 2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide.

What is the SMILES notation for 2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide?

The canonical SMILES for 2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide is [H]/N=C(\C)N1C[C@H](CC(=O)NCCCCCCCCNc2cccc(C=O)c2C(=O)N(C)C(C)CCC(=O)NC=O)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.

What is the InChIKey of 2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide?

The InChIKey is VLRSEJAPPDPHOU-PEGDKKQNSA-N. The full InChI is InChI=1S/C42H54ClN7O5S/c1-27(15-20-36(53)47-26-52)49(5)41(55)39-32(25-51)13-12-14-35(39)45-21-10-8-6-7-9-11-22-46-37(54)23-34-24-50(30(4)44)42-38(28(2)29(3)56-42)40(48-34)31-16-18-33(43)19-17-31/h12-14,16-19,25-27,34,44-45H,6-11,15,20-24H2,1-5H3,(H,46,54)(H,47,52,53)/b44-30+/t27?,34-/m0/s1.

What are the key properties of 2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide?

2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide has a molecular weight of 804.46 g/mol, XLogP of 7.33, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]octylamino]-N-(5-formamido-5-oxopentan-2-yl)-6-formyl-N-methylbenzamide is sourced from PubChem (CID 170061371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).