N-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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

C50H80N12O5 — CID 59087531

About N-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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 59087531) has the molecular formula C50H80N12O5 and a molecular weight of 929.27 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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: 59087531
• Molecular Formula: C50H80N12O5
• Molecular Weight: 929.27 g/mol
• Exact Mass: 928.64
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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(C)Cc3nc4ccccc4[nH]3)ccc2NC(CC)C1=O
• InChI: InChI=1S/C50H80N12O5/c1-8-17-43(56-48(65)44(18-9-2)55-46(63)36-61-31-29-59(12-5)27-25-58(11-4)26-28-60(13-6)30-32-61)47(64)51-23-16-24-62-34-38-33-37(21-22-40(38)52-39(10-3)50(62)67)49(66)57(7)35-45-53-41-19-14-15-20-42(41)54-45/h14-15,19-22,33,39,43-44,52H,8-13,16-18,23-32,34-36H2,1-7H3,(H,51,64)(H,53,54)(H,55,63)(H,56,65)/t39?,43-,44-/m0/s1
• InChIKey: BNSQHHBNDXSRTL-PBRDQUTESA-N
• XLogP: 3.73
• TPSA: 181.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.27
LogP ≤ 5	3.73
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-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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 59087531) is N-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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(C)Cc3nc4ccccc4[nH]3)ccc2NC(CC)C1=O.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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 BNSQHHBNDXSRTL-PBRDQUTESA-N. The full InChI is InChI=1S/C50H80N12O5/c1-8-17-43(56-48(65)44(18-9-2)55-46(63)36-61-31-29-59(12-5)27-25-58(11-4)26-28-60(13-6)30-32-61)47(64)51-23-16-24-62-34-38-33-37(21-22-40(38)52-39(10-3)50(62)67)49(66)57(7)35-45-53-41-19-14-15-20-42(41)54-45/h14-15,19-22,33,39,43-44,52H,8-13,16-18,23-32,34-36H2,1-7H3,(H,51,64)(H,53,54)(H,55,63)(H,56,65)/t39?,43-,44-/m0/s1.

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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 929.27 g/mol, XLogP of 3.73, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-2-ethyl-N-methyl-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 59087531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).