2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate

C37H65N5O11 — CID 55299889

About 2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate

2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate (PubChem CID 55299889) has the molecular formula C37H65N5O11 and a molecular weight of 755.95 g/mol. Its IUPAC name is 2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate
• PubChem CID: 55299889
• Molecular Formula: C37H65N5O11
• Molecular Weight: 755.95 g/mol
• Exact Mass: 755.47
• IUPAC Name: 2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate
• SMILES: CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)CCCCCCCCCCNC(=O)CCCCCCCCCCN(CC(=O)O)CC(=O)O)O2)c(=O)[nH]c1=O.O
• InChI: InChI=1S/C37H63N5O10.H2O/c1-2-28-25-42(37(51)40-36(28)50)33-23-29(43)30(52-33)24-39-32(45)20-16-12-7-3-5-9-13-17-21-38-31(44)19-15-11-8-4-6-10-14-18-22-41(26-34(46)47)27-35(48)49;/h25,29-30,33,43H,2-24,26-27H2,1H3,(H,38,44)(H,39,45)(H,46,47)(H,48,49)(H,40,50,51);1H2/t29-,30+,33+;/m0./s1
• InChIKey: LERYDORUZLIBDS-AHYNAVSLSA-N
• XLogP: 2.65
• TPSA: 251.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.95
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate?

The IUPAC name of 2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate (CID 55299889) is 2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate.

What is the SMILES notation for 2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate?

The canonical SMILES for 2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate is CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)CCCCCCCCCCNC(=O)CCCCCCCCCCN(CC(=O)O)CC(=O)O)O2)c(=O)[nH]c1=O.O.

What is the InChIKey of 2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate?

The InChIKey is LERYDORUZLIBDS-AHYNAVSLSA-N. The full InChI is InChI=1S/C37H63N5O10.H2O/c1-2-28-25-42(37(51)40-36(28)50)33-23-29(43)30(52-33)24-39-32(45)20-16-12-7-3-5-9-13-17-21-38-31(44)19-15-11-8-4-6-10-14-18-22-41(26-34(46)47)27-35(48)49;/h25,29-30,33,43H,2-24,26-27H2,1H3,(H,38,44)(H,39,45)(H,46,47)(H,48,49)(H,40,50,51);1H2/t29-,30+,33+;/m0./s1.

What are the key properties of 2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate?

2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate has a molecular weight of 755.95 g/mol, XLogP of 2.65, 30 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate is sourced from PubChem (CID 55299889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).