N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide

C45H76N4O14 — CID 176706185

IUPACN-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide
SMILESCC(C)C(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(NC=O)c1.CCCCC(=O)NCC1(OCC)CN(C(=O)CCC(C)(C)OCCC(C)(C)OC)C1.CCCNC=O
InChIInChI=1S/C23H44N2O5.C18H23NO8.C4H9NO/c1-8-10-11-19(26)24-16-23(29-9-2)17-25(18-23)20(27)12-13-22(5,6)30-15-14-21(3,4)28-7;1-10(2)18(24)25-8-11-3-4-14(13(5-11)19-9-20)26-16-7-12(21)6-15(27-16)17(22)23;1-2-3-5-4-6/h8-18H2,1-7H3,(H,24,26);3-5,9-10,12,15-16,21H,6-8H2,1-2H3,(H,19,20)(H,22,23);4H,2-3H2,1H3,(H,5,6)
InChIKeyKKVSFRIJAOVANB-UHFFFAOYSA-N
MW897.12 g/mol
LogP4.73
Rot. Bonds26

About N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide

N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide (PubChem CID 176706185) has the molecular formula C45H76N4O14 and a molecular weight of 897.12 g/mol. Its IUPAC name is N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide.

Molecular Properties

Compound NameN-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide
PubChem CID176706185
Molecular FormulaC45H76N4O14
Molecular Weight897.12 g/mol
Exact Mass896.54
IUPAC NameN-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide
SMILESCC(C)C(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(NC=O)c1.CCCCC(=O)NCC1(OCC)CN(C(=O)CCC(C)(C)OCCC(C)(C)OC)C1.CCCNC=O
InChIInChI=1S/C23H44N2O5.C18H23NO8.C4H9NO/c1-8-10-11-19(26)24-16-23(29-9-2)17-25(18-23)20(27)12-13-22(5,6)30-15-14-21(3,4)28-7;1-10(2)18(24)25-8-11-3-4-14(13(5-11)19-9-20)26-16-7-12(21)6-15(27-16)17(22)23;1-2-3-5-4-6/h8-18H2,1-7H3,(H,24,26);3-5,9-10,12,15-16,21H,6-8H2,1-2H3,(H,19,20)(H,22,23);4H,2-3H2,1H3,(H,5,6)
InChIKeyKKVSFRIJAOVANB-UHFFFAOYSA-N
XLogP4.73
TPSA237.59 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.12
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid
CID 178048726
6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 170739047
4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 171804662
(2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 144831446
6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145098359
CID 145317554
CID 145317554
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 176706206
CID 145317547
CID 145317547
6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166154343
(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166711416
6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003351
6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane
CID 145375025

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide?
The IUPAC name of N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide (CID 176706185) is N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide.
What is the SMILES notation for N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide?
The canonical SMILES for N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide is CC(C)C(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(NC=O)c1.CCCCC(=O)NCC1(OCC)CN(C(=O)CCC(C)(C)OCCC(C)(C)OC)C1.CCCNC=O.
What is the InChIKey of N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide?
The InChIKey is KKVSFRIJAOVANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O5.C18H23NO8.C4H9NO/c1-8-10-11-19(26)24-16-23(29-9-2)17-25(18-23)20(27)12-13-22(5,6)30-15-14-21(3,4)28-7;1-10(2)18(24)25-8-11-3-4-14(13(5-11)19-9-20)26-16-7-12(21)6-15(27-16)17(22)23;1-2-3-5-4-6/h8-18H2,1-7H3,(H,24,26);3-5,9-10,12,15-16,21H,6-8H2,1-2H3,(H,19,20)(H,22,23);4H,2-3H2,1H3,(H,5,6).
What are the key properties of N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide?
N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide has a molecular weight of 897.12 g/mol, XLogP of 4.73, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide is sourced from PubChem (CID 176706185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).