Question 1

What is the IUPAC name of 2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

Accepted Answer

The IUPAC name of 2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 134602975) is 2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Question 2

What is the SMILES notation for 2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

Accepted Answer

The canonical SMILES for 2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2ccc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCCOCCOCCOCCn2cc(CN(CCCCCCN3C(=O)[C@@H]4C5CCC(C5)[C@@H]4C3=O)C(=O)CCC(=O)NC(C)(C)CCOC(C)C)nn2)cc1.

Question 3

What is the InChIKey of 2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

Accepted Answer

The InChIKey is LBKSLVSGAZZWKS-OLJUFMBKSA-N. The full InChI is InChI=1S/C70H90N10O10/c1-7-16-61-71-58-28-27-53(66-72-57-19-12-13-20-59(57)76(66)6)44-60(58)80(61)45-49-21-23-50(24-22-49)55-17-10-11-18-56(55)69(85)90-42-41-88-40-39-87-38-37-86-36-34-78-47-54(74-75-78)46-77(63(82)30-29-62(81)73-70(4,5)31-35-89-48(2)3)32-14-8-9-15-33-79-67(83)64-51-25-26-52(43-51)65(64)68(79)84/h10-13,17-24,27-28,44,47-48,51-52,64-65H,7-9,14-16,25-26,29-43,45-46H2,1-6H3,(H,73,81)/t51?,52?,64-,65+.

Question 4

What are the key properties of 2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

Accepted Answer

2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 1231.55 g/mol, XLogP of 10.17, 36 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 134602975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1231.55
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

About 2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID	134602975
Molecular Formula	C70H90N10O10
Molecular Weight	1231.55 g/mol
Exact Mass	1230.68
IUPAC Name	2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILES	CCCc1nc2ccc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCCOCCOCCOCCn2cc(CN(CCCCCCN3C(=O)[C@@H]4C5CCC(C5)[C@@H]4C3=O)C(=O)CCC(=O)NC(C)(C)CCOC(C)C)nn2)cc1
InChI	InChI=1S/C70H90N10O10/c1-7-16-61-71-58-28-27-53(66-72-57-19-12-13-20-59(57)76(66)6)44-60(58)80(61)45-49-21-23-50(24-22-49)55-17-10-11-18-56(55)69(85)90-42-41-88-40-39-87-38-37-86-36-34-78-47-54(74-75-78)46-77(63(82)30-29-62(81)73-70(4,5)31-35-89-48(2)3)32-14-8-9-15-33-79-67(83)64-51-25-26-52(43-51)65(64)68(79)84/h10-13,17-24,27-28,44,47-48,51-52,64-65H,7-9,14-16,25-26,29-43,45-46H2,1-6H3,(H,73,81)/t51?,52?,64-,65+
InChIKey	LBKSLVSGAZZWKS-OLJUFMBKSA-N
XLogP	10.17
TPSA	216.36 Å²
H-Bond Donors	1
H-Bond Acceptors	17
Rotatable Bonds	36
Heavy Atoms	90
Complexity	—