[2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate

C26H36N4O10 — CID 166778044

IUPAC[2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate
SMILESCCC(=O)N[C@H]1CCN(CC(=O)NCCCCc2ccc(COC(N)=O)c(O[C@H]3OC(O)CC(C=O)O3)c2)C1=O
InChIInChI=1S/C26H36N4O10/c1-2-21(32)29-19-8-10-30(24(19)35)13-22(33)28-9-4-3-5-16-6-7-17(15-37-25(27)36)20(11-16)39-26-38-18(14-31)12-23(34)40-26/h6-7,11,14,18-19,23,26,34H,2-5,8-10,12-13,15H2,1H3,(H2,27,36)(H,28,33)(H,29,32)/t18?,19-,23?,26-/m0/s1
InChIKeyRCBUEHICWADVEV-FGDCZJEYSA-N
MW564.59 g/mol
LogP-0.17
Rot. Bonds14

About [2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate

[2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate (PubChem CID 166778044) has the molecular formula C26H36N4O10 and a molecular weight of 564.59 g/mol. Its IUPAC name is [2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate.

Molecular Properties

Compound Name[2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate
PubChem CID166778044
Molecular FormulaC26H36N4O10
Molecular Weight564.59 g/mol
Exact Mass564.24
IUPAC Name[2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate
SMILESCCC(=O)N[C@H]1CCN(CC(=O)NCCCCc2ccc(COC(N)=O)c(O[C@H]3OC(O)CC(C=O)O3)c2)C1=O
InChIInChI=1S/C26H36N4O10/c1-2-21(32)29-19-8-10-30(24(19)35)13-22(33)28-9-4-3-5-16-6-7-17(15-37-25(27)36)20(11-16)39-26-38-18(14-31)12-23(34)40-26/h6-7,11,14,18-19,23,26,34H,2-5,8-10,12-13,15H2,1H3,(H2,27,36)(H,28,33)(H,29,32)/t18?,19-,23?,26-/m0/s1
InChIKeyRCBUEHICWADVEV-FGDCZJEYSA-N
XLogP-0.17
TPSA195.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145415855
[5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate;methanol
CID 145416671
[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 156675971
[5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate
CID 145416672
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
[2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate
CID 166778102
3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid
CID 145416789
(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 174243146
N-[(3S)-1-[5-(4-fluorophenyl)-2-oxopentyl]-2-oxopyrrolidin-3-yl]acetamide
CID 58241302
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane
CID 142114377
6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145098359
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 119754660

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate?
The IUPAC name of [2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate (CID 166778044) is [2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate.
What is the SMILES notation for [2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate?
The canonical SMILES for [2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate is CCC(=O)N[C@H]1CCN(CC(=O)NCCCCc2ccc(COC(N)=O)c(O[C@H]3OC(O)CC(C=O)O3)c2)C1=O.
What is the InChIKey of [2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate?
The InChIKey is RCBUEHICWADVEV-FGDCZJEYSA-N. The full InChI is InChI=1S/C26H36N4O10/c1-2-21(32)29-19-8-10-30(24(19)35)13-22(33)28-9-4-3-5-16-6-7-17(15-37-25(27)36)20(11-16)39-26-38-18(14-31)12-23(34)40-26/h6-7,11,14,18-19,23,26,34H,2-5,8-10,12-13,15H2,1H3,(H2,27,36)(H,28,33)(H,29,32)/t18?,19-,23?,26-/m0/s1.
What are the key properties of [2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate?
[2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate has a molecular weight of 564.59 g/mol, XLogP of -0.17, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate is sourced from PubChem (CID 166778044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).