(2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide

C46H67N13O7 — CID 164628529

About (2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide

(2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide (PubChem CID 164628529) has the molecular formula C46H67N13O7 and a molecular weight of 914.13 g/mol. Its IUPAC name is (2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide.

Molecular Properties

• Compound Name: (2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide
• PubChem CID: 164628529
• Molecular Formula: C46H67N13O7
• Molecular Weight: 914.13 g/mol
• Exact Mass: 913.53
• IUPAC Name: (2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide
• SMILES: CC(=O)NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@@H]1CC(=O)NCCC[C@@H](C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)N1
• InChI: InChI=1S/C46H67N13O7/c1-31(60)52-44(65)36(15-19-51-46(47)48)55-45(66)37-29-40(61)49-18-8-12-35(53-37)43(64)50-20-24-57-27-25-56(26-28-57)21-7-6-9-32-16-22-58(23-17-32)30-41(62)59-38-13-4-2-10-33(38)42(63)54-34-11-3-5-14-39(34)59/h2-5,10-11,13-14,32,35-37,53H,6-9,12,15-30H2,1H3,(H,49,61)(H,50,64)(H,54,63)(H,55,66)(H4,47,48,51)(H,52,60,65)/t35-,36-,37-/m0/s1
• InChIKey: GKEOHNSBCHXZOA-FSEITFBQSA-N
• XLogP: -0.03
• TPSA: 269.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.13
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide?

The IUPAC name of (2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide (CID 164628529) is (2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide.

What is the SMILES notation for (2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide?

The canonical SMILES for (2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide is CC(=O)NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@@H]1CC(=O)NCCC[C@@H](C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)N1.

What is the InChIKey of (2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide?

The InChIKey is GKEOHNSBCHXZOA-FSEITFBQSA-N. The full InChI is InChI=1S/C46H67N13O7/c1-31(60)52-44(65)36(15-19-51-46(47)48)55-45(66)37-29-40(61)49-18-8-12-35(53-37)43(64)50-20-24-57-27-25-56(26-28-57)21-7-6-9-32-16-22-58(23-17-32)30-41(62)59-38-13-4-2-10-33(38)42(63)54-34-11-3-5-14-39(34)59/h2-5,10-11,13-14,32,35-37,53H,6-9,12,15-30H2,1H3,(H,49,61)(H,50,64)(H,54,63)(H,55,66)(H4,47,48,51)(H,52,60,65)/t35-,36-,37-/m0/s1.

What are the key properties of (2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide?

(2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide has a molecular weight of 914.13 g/mol, XLogP of -0.03, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9S)-2-N-[(2S)-1-acetamido-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-4-oxo-9-N-[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]ethyl]-1,5-diazonane-2,9-dicarboxamide is sourced from PubChem (CID 164628529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).