1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide

C42H64N6O14 — CID 91235346

About 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide (PubChem CID 91235346) has the molecular formula C42H64N6O14 and a molecular weight of 877.00 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide
• PubChem CID: 91235346
• Molecular Formula: C42H64N6O14
• Molecular Weight: 877.00 g/mol
• Exact Mass: 876.45
• IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide
• SMILES: Cc1c(CNCC(O)CO)c(C)c(N2CC(O)CN(c3c(C)c(C(=O)NCC(O)CO)c(C)c(C(=O)NCC(O)CO)c3C)C(=O)CCCC2=O)c(C)c1C(=O)NCC(O)CO
• InChI: InChI=1S/C42H64N6O14/c1-21-32(14-43-10-27(53)17-49)22(2)38(24(4)35(21)40(60)44-11-28(54)18-50)47-15-31(57)16-48(34(59)9-7-8-33(47)58)39-25(5)36(41(61)45-12-29(55)19-51)23(3)37(26(39)6)42(62)46-13-30(56)20-52/h27-31,43,49-57H,7-20H2,1-6H3,(H,44,60)(H,45,61)(H,46,62)
• InChIKey: NSIOVMUPJGOILQ-UHFFFAOYSA-N
• XLogP: -2.86
• TPSA: 322.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.00
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide (CID 91235346) is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide is Cc1c(CNCC(O)CO)c(C)c(N2CC(O)CN(c3c(C)c(C(=O)NCC(O)CO)c(C)c(C(=O)NCC(O)CO)c3C)C(=O)CCCC2=O)c(C)c1C(=O)NCC(O)CO.

What is the InChIKey of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide?

The InChIKey is NSIOVMUPJGOILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N6O14/c1-21-32(14-43-10-27(53)17-49)22(2)38(24(4)35(21)40(60)44-11-28(54)18-50)47-15-31(57)16-48(34(59)9-7-8-33(47)58)39-25(5)36(41(61)45-12-29(55)19-51)23(3)37(26(39)6)42(62)46-13-30(56)20-52/h27-31,43,49-57H,7-20H2,1-6H3,(H,44,60)(H,45,61)(H,46,62).

What are the key properties of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide?

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide has a molecular weight of 877.00 g/mol, XLogP of -2.86, 19 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[5-[3-[(2,3-dihydroxypropylamino)methyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]-3-hydroxy-6,10-dioxo-1,5-diazecan-1-yl]-2,4,6-trimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 91235346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).