N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide

C26H51N7O8 — CID 59344599

IUPACN'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide
SMILESCCC(=O)NCCCOCC(COCCCNC(=O)CNC)(COCCCNC(=O)CNC)NC(=O)CCC(N)=O
InChIInChI=1S/C26H51N7O8/c1-4-22(35)30-10-5-13-39-18-26(33-23(36)9-8-21(27)34,19-40-14-6-11-31-24(37)16-28-2)20-41-15-7-12-32-25(38)17-29-3/h28-29H,4-20H2,1-3H3,(H2,27,34)(H,30,35)(H,31,37)(H,32,38)(H,33,36)
InChIKeyJOWVLZNYXXZSIN-UHFFFAOYSA-N
MW589.74 g/mol
LogP-2.48
Rot. Bonds27

About N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide

N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide (PubChem CID 59344599) has the molecular formula C26H51N7O8 and a molecular weight of 589.74 g/mol. Its IUPAC name is N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide.

Molecular Properties

Compound NameN'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide
PubChem CID59344599
Molecular FormulaC26H51N7O8
Molecular Weight589.74 g/mol
Exact Mass589.38
IUPAC NameN'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide
SMILESCCC(=O)NCCCOCC(COCCCNC(=O)CNC)(COCCCNC(=O)CNC)NC(=O)CCC(N)=O
InChIInChI=1S/C26H51N7O8/c1-4-22(35)30-10-5-13-39-18-26(33-23(36)9-8-21(27)34,19-40-14-6-11-31-24(37)16-28-2)20-41-15-7-12-32-25(38)17-29-3/h28-29H,4-20H2,1-3H3,(H2,27,34)(H,30,35)(H,31,37)(H,32,38)(H,33,36)
InChIKeyJOWVLZNYXXZSIN-UHFFFAOYSA-N
XLogP-2.48
TPSA211.24 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 5-2.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide with MolForge

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Related Compounds

2-(methylamino)-N-[3-[2-[2-[3-[[2-(methylamino)acetyl]amino]propoxy]ethoxy]ethoxy]propyl]acetamide
CID 89399442
N'-(3-propoxypropyl)butanediamide
CID 153375512
N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide
CID 134260809
N-(2-butoxyethyl)-2-(methylamino)acetamide
CID 61175686
11-(propanoylamino)undecanamide
CID 89244012
6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide
CID 177015473
ethane;N-[3-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]propyl]propanamide
CID 166555356
2-(methylamino)-N-[3-(2-methylpropoxy)propyl]acetamide;hydrochloride
CID 119693610
[1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea
CID 90147930
2-(methylamino)-N-[4-[[2-(methylamino)acetyl]amino]butyl]acetamide
CID 177413313
N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate
CID 134401167

Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide?
The IUPAC name of N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide (CID 59344599) is N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide.
What is the SMILES notation for N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide?
The canonical SMILES for N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide is CCC(=O)NCCCOCC(COCCCNC(=O)CNC)(COCCCNC(=O)CNC)NC(=O)CCC(N)=O.
What is the InChIKey of N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide?
The InChIKey is JOWVLZNYXXZSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N7O8/c1-4-22(35)30-10-5-13-39-18-26(33-23(36)9-8-21(27)34,19-40-14-6-11-31-24(37)16-28-2)20-41-15-7-12-32-25(38)17-29-3/h28-29H,4-20H2,1-3H3,(H2,27,34)(H,30,35)(H,31,37)(H,32,38)(H,33,36).
What are the key properties of N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide?
N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide has a molecular weight of 589.74 g/mol, XLogP of -2.48, 27 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide is sourced from PubChem (CID 59344599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).