2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C66H85N13O13 — CID 59061486

About 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 59061486) has the molecular formula C66H85N13O13 and a molecular weight of 1268.48 g/mol. Its IUPAC name is 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
• PubChem CID: 59061486
• Molecular Formula: C66H85N13O13
• Molecular Weight: 1268.48 g/mol
• Exact Mass: 1267.64
• IUPAC Name: 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
• SMILES: CCOCCOCCC(=O)N[C@H](CCC(=O)NCCCCCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O)C(=O)NCCCCCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
• InChI: InChI=1S/C66H85N13O13/c1-4-91-33-34-92-32-27-59(81)75-53(62(86)68-29-14-6-8-16-31-79-40-46-36-44(22-24-48(46)70-55(66(79)90)38-61(84)85)64(88)77(3)42-57-73-51-19-11-12-20-52(51)74-57)25-26-58(80)67-28-13-5-7-15-30-78-39-45-35-43(21-23-47(45)69-54(65(78)89)37-60(82)83)63(87)76(2)41-56-71-49-17-9-10-18-50(49)72-56/h9-12,17-24,35-36,53-55,69-70H,4-8,13-16,25-34,37-42H2,1-3H3,(H,67,80)(H,68,86)(H,71,72)(H,73,74)(H,75,81)(H,82,83)(H,84,85)/t53-,54+,55+/m1/s1
• InChIKey: PCJFSUTYUAOBQH-MWYYETEBSA-N
• XLogP: 5.94
• TPSA: 343.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.48
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The IUPAC name of 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 59061486) is 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CCOCCOCCC(=O)N[C@H](CCC(=O)NCCCCCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O)C(=O)NCCCCCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O.

What is the InChIKey of 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The InChIKey is PCJFSUTYUAOBQH-MWYYETEBSA-N. The full InChI is InChI=1S/C66H85N13O13/c1-4-91-33-34-92-32-27-59(81)75-53(62(86)68-29-14-6-8-16-31-79-40-46-36-44(22-24-48(46)70-55(66(79)90)38-61(84)85)64(88)77(3)42-57-73-51-19-11-12-20-52(51)74-57)25-26-58(80)67-28-13-5-7-15-30-78-39-45-35-43(21-23-47(45)69-54(65(78)89)37-60(82)83)63(87)76(2)41-56-71-49-17-9-10-18-50(49)72-56/h9-12,17-24,35-36,53-55,69-70H,4-8,13-16,25-34,37-42H2,1-3H3,(H,67,80)(H,68,86)(H,71,72)(H,73,74)(H,75,81)(H,82,83)(H,84,85)/t53-,54+,55+/m1/s1.

What are the key properties of 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 1268.48 g/mol, XLogP of 5.94, 36 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 59061486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).