N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide

C52H82N12O5 — CID 59087507

About N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide

N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide (PubChem CID 59087507) has the molecular formula C52H82N12O5 and a molecular weight of 955.31 g/mol. Its IUPAC name is N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide
• PubChem CID: 59087507
• Molecular Formula: C52H82N12O5
• Molecular Weight: 955.31 g/mol
• Exact Mass: 954.65
• IUPAC Name: N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide
• SMILES: CCC[C@H](NC(=O)CN1CCN(CC)CCN(CC)CCN(CC)CC1)C(=O)N[C@@H](CCC)C(=O)NCCCN1Cc2cc(C(=O)N(Cc3ccccc3)Cc3ncc[nH]3)ccc2NC(CC)C1=O
• InChI: InChI=1S/C52H82N12O5/c1-7-17-45(58-50(67)46(18-8-2)57-48(65)39-62-33-31-60(11-5)29-27-59(10-4)28-30-61(12-6)32-34-62)49(66)55-23-16-26-63-37-42-35-41(21-22-44(42)56-43(9-3)52(63)69)51(68)64(38-47-53-24-25-54-47)36-40-19-14-13-15-20-40/h13-15,19-22,24-25,35,43,45-46,56H,7-12,16-18,23,26-34,36-39H2,1-6H3,(H,53,54)(H,55,66)(H,57,65)(H,58,67)/t43?,45-,46-/m0/s1
• InChIKey: BKTWAHYOLLEZFY-XFYFOWGLSA-N
• XLogP: 4.14
• TPSA: 181.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.31
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide?

The IUPAC name of N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide (CID 59087507) is N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide.

What is the SMILES notation for N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide?

The canonical SMILES for N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide is CCC[C@H](NC(=O)CN1CCN(CC)CCN(CC)CCN(CC)CC1)C(=O)N[C@@H](CCC)C(=O)NCCCN1Cc2cc(C(=O)N(Cc3ccccc3)Cc3ncc[nH]3)ccc2NC(CC)C1=O.

What is the InChIKey of N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide?

The InChIKey is BKTWAHYOLLEZFY-XFYFOWGLSA-N. The full InChI is InChI=1S/C52H82N12O5/c1-7-17-45(58-50(67)46(18-8-2)57-48(65)39-62-33-31-60(11-5)29-27-59(10-4)28-30-61(12-6)32-34-62)49(66)55-23-16-26-63-37-42-35-41(21-22-44(42)56-43(9-3)52(63)69)51(68)64(38-47-53-24-25-54-47)36-40-19-14-13-15-20-40/h13-15,19-22,24-25,35,43,45-46,56H,7-12,16-18,23,26-34,36-39H2,1-6H3,(H,53,54)(H,55,66)(H,57,65)(H,58,67)/t43?,45-,46-/m0/s1.

What are the key properties of N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide?

N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide has a molecular weight of 955.31 g/mol, XLogP of 4.14, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)-3-oxo-4-[3-[[(2S)-2-[[(2S)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]propyl]-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxamide is sourced from PubChem (CID 59087507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).