(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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide

C85H135N23O12 — CID 59082337

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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide

(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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide (PubChem CID 59082337) has the molecular formula C85H135N23O12 and a molecular weight of 1671.16 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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide.

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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide
• PubChem CID: 59082337
• Molecular Formula: C85H135N23O12
• Molecular Weight: 1671.16 g/mol
• Exact Mass: 1670.07
• 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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide
• SMILES: CCCC(NC(=O)CN1CCN(CC)CCN(CC)CCN(CC)CC1)C(=O)N[C@H](CCC)C(=O)N[C@H](CCC(=O)NCCCCC1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC)NC(=O)CNC(=O)C(CCCN/C(N)=N/C)NC1=O)C(=O)NCCCCCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2NN(CC)C1=O
• InChI: InChI=1S/C85H135N23O12/c1-10-29-66(95-75(111)58-106-51-49-104(14-5)47-45-103(13-4)46-48-105(15-6)50-52-106)79(115)96-67(30-11-2)80(116)99-70(76(112)89-42-25-17-18-27-44-107-56-61-54-60(37-38-63(61)101-108(16-7)85(107)120)83(119)102(9)57-72-92-64-33-22-23-34-65(64)93-72)39-40-73(109)88-41-26-24-35-69-81(117)97-68(36-28-43-90-84(86)87-8)77(113)91-55-74(110)94-62(12-3)78(114)100-71(82(118)98-69)53-59-31-20-19-21-32-59/h19-23,31-34,37-38,54,62,66-71,101H,10-18,24-30,35-36,39-53,55-58H2,1-9H3,(H,88,109)(H,89,112)(H,91,113)(H,92,93)(H,94,110)(H,95,111)(H,96,115)(H,97,117)(H,98,118)(H,99,116)(H,100,114)(H3,86,87,90)/t62-,66?,67+,68?,69?,70+,71+/m0/s1
• InChIKey: GUKYWFQLLNXYAG-WSJHHYGKSA-N
• XLogP: 2.53
• TPSA: 438.94 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.16
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide?

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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide (CID 59082337) 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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide.

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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide?

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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide is CCCC(NC(=O)CN1CCN(CC)CCN(CC)CCN(CC)CC1)C(=O)N[C@H](CCC)C(=O)N[C@H](CCC(=O)NCCCCC1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC)NC(=O)CNC(=O)C(CCCN/C(N)=N/C)NC1=O)C(=O)NCCCCCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2NN(CC)C1=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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide?

The InChIKey is GUKYWFQLLNXYAG-WSJHHYGKSA-N. The full InChI is InChI=1S/C85H135N23O12/c1-10-29-66(95-75(111)58-106-51-49-104(14-5)47-45-103(13-4)46-48-105(15-6)50-52-106)79(115)96-67(30-11-2)80(116)99-70(76(112)89-42-25-17-18-27-44-107-56-61-54-60(37-38-63(61)101-108(16-7)85(107)120)83(119)102(9)57-72-92-64-33-22-23-34-65(64)93-72)39-40-73(109)88-41-26-24-35-69-81(117)97-68(36-28-43-90-84(86)87-8)77(113)91-55-74(110)94-62(12-3)78(114)100-71(82(118)98-69)53-59-31-20-19-21-32-59/h19-23,31-34,37-38,54,62,66-71,101H,10-18,24-30,35-36,39-53,55-58H2,1-9H3,(H,88,109)(H,89,112)(H,91,113)(H,92,93)(H,94,110)(H,95,111)(H,96,115)(H,97,117)(H,98,118)(H,99,116)(H,100,114)(H3,86,87,90)/t62-,66?,67+,68?,69?,70+,71+/m0/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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide?

(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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide has a molecular weight of 1671.16 g/mol, XLogP of 2.53, 41 rotatable bonds, 14 hydrogen bond donors, and 19 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-[[(2R)-2-[2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoylamino]pentanoyl]amino]pentanediamide is sourced from PubChem (CID 59082337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).