2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide

C54H90N10O18 — CID 159870812

About 2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide

2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide (PubChem CID 159870812) has the molecular formula C54H90N10O18 and a molecular weight of 1167.37 g/mol. Its IUPAC name is 2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide
• PubChem CID: 159870812
• Molecular Formula: C54H90N10O18
• Molecular Weight: 1167.37 g/mol
• Exact Mass: 1166.64
• IUPAC Name: 2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide
• SMILES: CCCCCCC(=O)CCCCCCCC1CC(=O)CCNC(=O)CNC(=O)C(CCC(C)O)NC(=O)C(C(C)O)CC(=O)C(C(C)O)CC(=O)C(CC(O)NC=O)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC1=O
• InChI: InChI=1S/C54H90N10O18/c1-6-7-8-13-16-35(69)17-14-11-9-10-12-15-34-22-36(70)20-21-57-48(76)28-58-52(80)39(19-18-30(2)66)61-51(79)38(33(5)68)24-43(71)37(32(4)67)23-44(72)40(27-47(75)59-29-65)62-49(77)31(3)60-53(81)41(25-45(55)73)64-54(82)42(26-46(56)74)63-50(34)78/h29-34,37-42,47,66-68,75H,6-28H2,1-5H3,(H2,55,73)(H2,56,74)(H,57,76)(H,58,80)(H,59,65)(H,60,81)(H,61,79)(H,62,77)(H,63,78)(H,64,82)
• InChIKey: WRYJVUUKDGLWAI-UHFFFAOYSA-N
• XLogP: -2.81
• TPSA: 468.18 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.37
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide?

The IUPAC name of 2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide (CID 159870812) is 2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide.

What is the SMILES notation for 2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide?

The canonical SMILES for 2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide is CCCCCCC(=O)CCCCCCCC1CC(=O)CCNC(=O)CNC(=O)C(CCC(C)O)NC(=O)C(C(C)O)CC(=O)C(C(C)O)CC(=O)C(CC(O)NC=O)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC1=O.

What is the InChIKey of 2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide?

The InChIKey is WRYJVUUKDGLWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H90N10O18/c1-6-7-8-13-16-35(69)17-14-11-9-10-12-15-34-22-36(70)20-21-57-48(76)28-58-52(80)39(19-18-30(2)66)61-51(79)38(33(5)68)24-43(71)37(32(4)67)23-44(72)40(27-47(75)59-29-65)62-49(77)31(3)60-53(81)41(25-45(55)73)64-54(82)42(26-46(56)74)63-50(34)78/h29-34,37-42,47,66-68,75H,6-28H2,1-5H3,(H2,55,73)(H2,56,74)(H,57,76)(H,58,80)(H,59,65)(H,60,81)(H,61,79)(H,62,77)(H,63,78)(H,64,82).

What are the key properties of 2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide?

2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide has a molecular weight of 1167.37 g/mol, XLogP of -2.81, 26 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-amino-2-oxoethyl)-31-(2-formamido-2-hydroxyethyl)-22-(3-hydroxybutyl)-25,28-bis(1-hydroxyethyl)-3-methyl-2,5,8,11,14,18,21,24,27,30-decaoxo-12-(8-oxotetradecyl)-1,4,7,10,17,20,23-heptazacyclohentriacont-9-yl]acetamide is sourced from PubChem (CID 159870812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).