(2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide

C60H86N16O9 — CID 59082312

About (2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide

(2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide (PubChem CID 59082312) has the molecular formula C60H86N16O9 and a molecular weight of 1175.45 g/mol. Its IUPAC name is (2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide.

Molecular Properties

• Compound Name: (2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide
• PubChem CID: 59082312
• Molecular Formula: C60H86N16O9
• Molecular Weight: 1175.45 g/mol
• Exact Mass: 1174.68
• IUPAC Name: (2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide
• SMILES: CC[C@@H]1NC(=O)CNC(=O)C(CCCN/C(N)=N/C)NC(=O)C(CCCCNC(=O)CC[C@@H](C)C(=O)NCCCCCCN2Cc3cc(C(=O)N(C)Cc4nc5ccccc5[nH]4)ccc3NN(CC)C2=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C60H86N16O9/c1-6-43-55(81)72-49(34-40-20-11-10-12-21-40)57(83)71-48(56(82)70-47(25-19-32-65-59(61)62-4)54(80)66-36-52(78)69-43)24-15-17-30-63-51(77)29-26-39(3)53(79)64-31-16-8-9-18-33-75-37-42-35-41(27-28-44(42)73-76(7-2)60(75)85)58(84)74(5)38-50-67-45-22-13-14-23-46(45)68-50/h10-14,20-23,27-28,35,39,43,47-49,73H,6-9,15-19,24-26,29-34,36-38H2,1-5H3,(H,63,77)(H,64,79)(H,66,80)(H,67,68)(H,69,78)(H,70,82)(H,71,83)(H,72,81)(H3,61,62,65)/t39-,43+,47?,48?,49-/m1/s1
• InChIKey: MWWVYDLMUNFMCG-JBJJMGPBSA-N
• XLogP: 2.83
• TPSA: 338.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.45
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	11
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 (2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide?

The IUPAC name of (2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide (CID 59082312) is (2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide.

What is the SMILES notation for (2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide?

The canonical SMILES for (2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide is CC[C@@H]1NC(=O)CNC(=O)C(CCCN/C(N)=N/C)NC(=O)C(CCCCNC(=O)CC[C@@H](C)C(=O)NCCCCCCN2Cc3cc(C(=O)N(C)Cc4nc5ccccc5[nH]4)ccc3NN(CC)C2=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide?

The InChIKey is MWWVYDLMUNFMCG-JBJJMGPBSA-N. The full InChI is InChI=1S/C60H86N16O9/c1-6-43-55(81)72-49(34-40-20-11-10-12-21-40)57(83)71-48(56(82)70-47(25-19-32-65-59(61)62-4)54(80)66-36-52(78)69-43)24-15-17-30-63-51(77)29-26-39(3)53(79)64-31-16-8-9-18-33-75-37-42-35-41(27-28-44(42)73-76(7-2)60(75)85)58(84)74(5)38-50-67-45-22-13-14-23-46(45)68-50/h10-14,20-23,27-28,35,39,43,47-49,73H,6-9,15-19,24-26,29-34,36-38H2,1-5H3,(H,63,77)(H,64,79)(H,66,80)(H,67,68)(H,69,78)(H,70,82)(H,71,83)(H,72,81)(H3,61,62,65)/t39-,43+,47?,48?,49-/m1/s1.

What are the key properties of (2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide?

(2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide has a molecular weight of 1175.45 g/mol, XLogP of 2.83, 27 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-1,5-dihydro-1,2,4-benzotriazepin-4-yl]hexyl]-N'-[4-[(11S,14R)-14-benzyl-11-ethyl-5-[3-[(N'-methylcarbamimidoyl)amino]propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]-2-methylpentanediamide is sourced from PubChem (CID 59082312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).