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3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid

C29H59N5O10 — CID 159637775

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid
SMILESCNCCCOCCOCCCCC(=O)CN(CCN(CC(C)=O)CC(=O)O)CC(=O)O.NCCCOCCOCCCN
InChIInChI=1S/C21H39N3O8.C8H20N2O2/c1-18(25)14-23(16-20(27)28)8-9-24(17-21(29)30)15-19(26)6-3-4-10-31-12-13-32-11-5-7-22-2;9-3-1-5-11-7-8-12-6-2-4-10/h22H,3-17H2,1-2H3,(H,27,28)(H,29,30);1-10H2
InChIKeyMPYQQRSICATCQA-UHFFFAOYSA-N
MW637.82 g/mol
LogP-0.55
Rot. Bonds32

About 3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid

3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid (PubChem CID 159637775) has the molecular formula C29H59N5O10 and a molecular weight of 637.82 g/mol. Its IUPAC name is 3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid.

Molecular Properties

Compound Name3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid
PubChem CID159637775
Molecular FormulaC29H59N5O10
Molecular Weight637.82 g/mol
Exact Mass637.43
IUPAC Name3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid
SMILESCNCCCOCCOCCCCC(=O)CN(CCN(CC(C)=O)CC(=O)O)CC(=O)O.NCCCOCCOCCCN
InChIInChI=1S/C21H39N3O8.C8H20N2O2/c1-18(25)14-23(16-20(27)28)8-9-24(17-21(29)30)15-19(26)6-3-4-10-31-12-13-32-11-5-7-22-2;9-3-1-5-11-7-8-12-6-2-4-10/h22H,3-17H2,1-2H3,(H,27,28)(H,29,30);1-10H2
InChIKeyMPYQQRSICATCQA-UHFFFAOYSA-N
XLogP-0.55
TPSA216.21 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid?
The IUPAC name of 3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid (CID 159637775) is 3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid.
What is the SMILES notation for 3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid?
The canonical SMILES for 3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid is CNCCCOCCOCCCCC(=O)CN(CCN(CC(C)=O)CC(=O)O)CC(=O)O.NCCCOCCOCCCN.
What is the InChIKey of 3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid?
The InChIKey is MPYQQRSICATCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O8.C8H20N2O2/c1-18(25)14-23(16-20(27)28)8-9-24(17-21(29)30)15-19(26)6-3-4-10-31-12-13-32-11-5-7-22-2;9-3-1-5-11-7-8-12-6-2-4-10/h22H,3-17H2,1-2H3,(H,27,28)(H,29,30);1-10H2.
What are the key properties of 3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid?
3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid has a molecular weight of 637.82 g/mol, XLogP of -0.55, 32 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminopropoxy)ethoxy]propan-1-amine;2-[2-[carboxymethyl-[6-[2-[3-(methylamino)propoxy]ethoxy]-2-oxohexyl]amino]ethyl-(2-oxopropyl)amino]acetic acid is sourced from PubChem (CID 159637775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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