methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

C66H108N14O19 — CID 91385995

About methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 91385995) has the molecular formula C66H108N14O19 and a molecular weight of 1401.67 g/mol. Its IUPAC name is methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• PubChem CID: 91385995
• Molecular Formula: C66H108N14O19
• Molecular Weight: 1401.67 g/mol
• Exact Mass: 1400.79
• IUPAC Name: methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• SMILES: CCN1CCN(CC)CCN(CC(=O)N[C@@H](CCC(=O)NC[C@H](O)C(O)C(O)[C@@H](O)CO)C(=O)N[C@@H](CCC(=O)NC[C@@H](O)C(O)C(O)[C@H](O)CO)C(=O)NCCCCCCN2Cc3cc(C(=O)N(C)Cc4nc5ccccc5[nH]4)ccc3N[C@@H](CC(=O)OC)C2=O)CCN(CC)CC1
• InChI: InChI=1S/C66H108N14O19/c1-6-76-25-27-77(7-2)29-31-79(32-30-78(8-3)28-26-76)39-57(89)73-48(20-22-56(88)69-36-51(84)60(92)62(94)53(86)41-82)64(96)74-47(19-21-55(87)68-35-50(83)59(91)61(93)52(85)40-81)63(95)67-23-13-9-10-14-24-80-37-43-33-42(17-18-44(43)70-49(66(80)98)34-58(90)99-5)65(97)75(4)38-54-71-45-15-11-12-16-46(45)72-54/h11-12,15-18,33,47-53,59-62,70,81-86,91-94H,6-10,13-14,19-32,34-41H2,1-5H3,(H,67,95)(H,68,87)(H,69,88)(H,71,72)(H,73,89)(H,74,96)/t47-,48-,49-,50+,51-,52+,53-,59?,60?,61?,62?/m0/s1
• InChIKey: SQAAECMEMBGPBE-NQQKEIBZSA-N
• XLogP: -4.89
• TPSA: 468.39 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.67
LogP ≤ 5	-4.89
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 91385995) is methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is CCN1CCN(CC)CCN(CC(=O)N[C@@H](CCC(=O)NC[C@H](O)C(O)C(O)[C@@H](O)CO)C(=O)N[C@@H](CCC(=O)NC[C@@H](O)C(O)C(O)[C@H](O)CO)C(=O)NCCCCCCN2Cc3cc(C(=O)N(C)Cc4nc5ccccc5[nH]4)ccc3N[C@@H](CC(=O)OC)C2=O)CCN(CC)CC1.

What is the InChIKey of methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The InChIKey is SQAAECMEMBGPBE-NQQKEIBZSA-N. The full InChI is InChI=1S/C66H108N14O19/c1-6-76-25-27-77(7-2)29-31-79(32-30-78(8-3)28-26-76)39-57(89)73-48(20-22-56(88)69-36-51(84)60(92)62(94)53(86)41-82)64(96)74-47(19-21-55(87)68-35-50(83)59(91)61(93)52(85)40-81)63(95)67-23-13-9-10-14-24-80-37-43-33-42(17-18-44(43)70-49(66(80)98)34-58(90)99-5)65(97)75(4)38-54-71-45-15-11-12-16-46(45)72-54/h11-12,15-18,33,47-53,59-62,70,81-86,91-94H,6-10,13-14,19-32,34-41H2,1-5H3,(H,67,95)(H,68,87)(H,69,88)(H,71,72)(H,73,89)(H,74,96)/t47-,48-,49-,50+,51-,52+,53-,59?,60?,61?,62?/m0/s1.

What are the key properties of methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 1401.67 g/mol, XLogP of -4.89, 39 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-4-[6-[[(2S)-5-oxo-2-[[(2S)-5-oxo-5-[[(2S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]-5-[[(2R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 91385995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).