(2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide

C47H65N9O6 — CID 155550436

About (2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide

(2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide (PubChem CID 155550436) has the molecular formula C47H65N9O6 and a molecular weight of 852.09 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide
• PubChem CID: 155550436
• Molecular Formula: C47H65N9O6
• Molecular Weight: 852.09 g/mol
• Exact Mass: 851.51
• IUPAC Name: (2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1
• InChI: InChI=1S/C47H65N9O6/c1-34(57)50-40(13-6-8-22-48)47(62)52-41(32-36-16-18-37(58)19-17-36)46(61)49-23-27-54-30-28-53(29-31-54)24-9-7-10-35-20-25-55(26-21-35)33-44(59)56-42-14-4-2-11-38(42)45(60)51-39-12-3-5-15-43(39)56/h2-5,11-12,14-19,35,40-41,58H,6-10,13,20-33,48H2,1H3,(H,49,61)(H,50,57)(H,51,60)(H,52,62)/t40-,41-/m0/s1
• InChIKey: LYFQHKXGGDVXCQ-YATWDLPUSA-N
• XLogP: 3.60
• TPSA: 192.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.09
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide?

The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide (CID 155550436) is (2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.

What is the InChIKey of (2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide?

The InChIKey is LYFQHKXGGDVXCQ-YATWDLPUSA-N. The full InChI is InChI=1S/C47H65N9O6/c1-34(57)50-40(13-6-8-22-48)47(62)52-41(32-36-16-18-37(58)19-17-36)46(61)49-23-27-54-30-28-53(29-31-54)24-9-7-10-35-20-25-55(26-21-35)33-44(59)56-42-14-4-2-11-38(42)45(60)51-39-12-3-5-15-43(39)56/h2-5,11-12,14-19,35,40-41,58H,6-10,13,20-33,48H2,1H3,(H,49,61)(H,50,57)(H,51,60)(H,52,62)/t40-,41-/m0/s1.

What are the key properties of (2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide?

(2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide has a molecular weight of 852.09 g/mol, XLogP of 3.60, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-6-amino-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]hexanamide is sourced from PubChem (CID 155550436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).