ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate

C27H38N5O4S+ — CID 135998130

About ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate

ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate (PubChem CID 135998130) has the molecular formula C27H38N5O4S+ and a molecular weight of 528.70 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate
• PubChem CID: 135998130
• Molecular Formula: C27H38N5O4S+
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.26
• IUPAC Name: ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate
• SMILES: CCOC(=O)[C@H](CC(C)C)NC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
• InChI: InChI=1S/C27H37N5O4S/c1-6-35-26(33)23(15-18(2)3)30-27(34)36-17-32(5)13-11-31(12-14-32)24-20-16-19(4)37-25(20)29-22-10-8-7-9-21(22)28-24/h7-10,16,18,23H,6,11-15,17H2,1-5H3,(H-,28,29,30,34)/p+1/t23-/m0/s1
• InChIKey: JFZPIVXYWODKSX-QHCPKHFHSA-O
• XLogP: 4.62
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate?

The IUPAC name of ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate (CID 135998130) is ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate.

What is the SMILES notation for ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate?

The canonical SMILES for ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1.

What is the InChIKey of ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate?

The InChIKey is JFZPIVXYWODKSX-QHCPKHFHSA-O. The full InChI is InChI=1S/C27H37N5O4S/c1-6-35-26(33)23(15-18(2)3)30-27(34)36-17-32(5)13-11-31(12-14-32)24-20-16-19(4)37-25(20)29-22-10-8-7-9-21(22)28-24/h7-10,16,18,23H,6,11-15,17H2,1-5H3,(H-,28,29,30,34)/p+1/t23-/m0/s1.

What are the key properties of ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate?

ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate has a molecular weight of 528.70 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-4-methyl-2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]pentanoate is sourced from PubChem (CID 135998130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).