13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid

About 13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid

13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid (PubChem CID 159055504) has the molecular formula C35H62N2O13 and a molecular weight of 718.88 g/mol. Its IUPAC name is 13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid.

Molecular Properties

Compound Name	13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid
PubChem CID	159055504
Molecular Formula	C35H62N2O13
Molecular Weight	718.88 g/mol
Exact Mass	718.43
IUPAC Name	13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid
SMILES	CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCOCCOCCOCCOCCCC(=O)CCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChI	InChI=1S/C35H62N2O13/c1-36-31(35(45)46)13-8-9-18-37-32(40)16-15-28(34(43)44)27-30(39)17-20-48-22-24-50-26-25-49-23-21-47-19-10-12-29(38)11-6-4-2-3-5-7-14-33(41)42/h28,31,36H,2-27H2,1H3,(H,37,40)(H,41,42)(H,43,44)(H,45,46)/t28-,31+/m1/s1
InChIKey	SWMPRSONIBGWDI-MVSFAKPFSA-N
XLogP	3.40
TPSA	224.09 Å²
H-Bond Donors	5
H-Bond Acceptors	11
Rotatable Bonds	38
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid?

The IUPAC name of 13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid (CID 159055504) is 13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid.

What is the SMILES notation for 13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid?

The canonical SMILES for 13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid is CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCOCCOCCOCCOCCCC(=O)CCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid?

The InChIKey is SWMPRSONIBGWDI-MVSFAKPFSA-N. The full InChI is InChI=1S/C35H62N2O13/c1-36-31(35(45)46)13-8-9-18-37-32(40)16-15-28(34(43)44)27-30(39)17-20-48-22-24-50-26-25-49-23-21-47-19-10-12-29(38)11-6-4-2-3-5-7-14-33(41)42/h28,31,36H,2-27H2,1H3,(H,37,40)(H,41,42)(H,43,44)(H,45,46)/t28-,31+/m1/s1.

What are the key properties of 13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid?

13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid has a molecular weight of 718.88 g/mol, XLogP of 3.40, 38 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid is sourced from PubChem (CID 159055504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).