(2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide

C65H108N14O17 — CID 59082331

About (2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide

(2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide (PubChem CID 59082331) has the molecular formula C65H108N14O17 and a molecular weight of 1357.66 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide
• PubChem CID: 59082331
• Molecular Formula: C65H108N14O17
• Molecular Weight: 1357.66 g/mol
• Exact Mass: 1356.80
• IUPAC Name: (2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide
• SMILES: CC[C@@H]1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2CN(CCCCCCNC(=O)[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CN2CCN(CC)CCN(CC)CCN(CC)CC2)C1=O
• InChI: InChI=1S/C65H108N14O17/c1-6-44-65(96)79(37-43-34-42(18-19-45(43)69-44)64(95)74(5)38-54-70-46-16-12-13-17-47(46)71-54)25-15-11-10-14-24-66-62(93)48(20-22-55(86)67-35-50(82)58(89)60(91)52(84)40-80)73-63(94)49(21-23-56(87)68-36-51(83)59(90)61(92)53(85)41-81)72-57(88)39-78-32-30-76(8-3)28-26-75(7-2)27-29-77(9-4)31-33-78/h12-13,16-19,34,44,48-53,58-61,69,80-85,89-92H,6-11,14-15,20-33,35-41H2,1-5H3,(H,66,93)(H,67,86)(H,68,87)(H,70,71)(H,72,88)(H,73,94)/t44-,48-,49-,50+,51-,52-,53+,58-,59+,60-,61+/m0/s1
• InChIKey: ZOBNSIVYXPDCDD-XDBAUHLHSA-N
• XLogP: -4.04
• TPSA: 442.09 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 38
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.66
LogP ≤ 5	-4.04
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide (CID 59082331) is (2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide is CC[C@@H]1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2CN(CCCCCCNC(=O)[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CN2CCN(CC)CCN(CC)CCN(CC)CC2)C1=O.

What is the InChIKey of (2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide?

The InChIKey is ZOBNSIVYXPDCDD-XDBAUHLHSA-N. The full InChI is InChI=1S/C65H108N14O17/c1-6-44-65(96)79(37-43-34-42(18-19-45(43)69-44)64(95)74(5)38-54-70-46-16-12-13-17-47(46)71-54)25-15-11-10-14-24-66-62(93)48(20-22-55(86)67-35-50(82)58(89)60(91)52(84)40-80)73-63(94)49(21-23-56(87)68-36-51(83)59(90)61(92)53(85)41-81)72-57(88)39-78-32-30-76(8-3)28-26-75(7-2)27-29-77(9-4)31-33-78/h12-13,16-19,34,44,48-53,58-61,69,80-85,89-92H,6-11,14-15,20-33,35-41H2,1-5H3,(H,66,93)(H,67,86)(H,68,87)(H,70,71)(H,72,88)(H,73,94)/t44-,48-,49-,50+,51-,52-,53+,58-,59+,60-,61+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide has a molecular weight of 1357.66 g/mol, XLogP of -4.04, 38 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-ethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-1,5-dioxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanediamide is sourced from PubChem (CID 59082331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).