prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C32H43N7O10 — CID 168747573

IUPACprop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC=CCOC(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C32H43N7O10/c1-4-17-48-32(47)36-21(3)28(43)35-20(2)29(44)38-24(18-25(33)40)30(45)37-23-11-9-22(10-12-23)19-49-31(46)34-15-7-5-6-8-16-39-26(41)13-14-27(39)42/h4,9-14,20-21,24H,1,5-8,15-19H2,2-3H3,(H2,33,40)(H,34,46)(H,35,43)(H,36,47)(H,37,45)(H,38,44)
InChIKeyMUQWZUROINTPCE-UHFFFAOYSA-N
MW685.74 g/mol
LogP0.50
Rot. Bonds20

About prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 168747573) has the molecular formula C32H43N7O10 and a molecular weight of 685.74 g/mol. Its IUPAC name is prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID168747573
Molecular FormulaC32H43N7O10
Molecular Weight685.74 g/mol
Exact Mass685.31
IUPAC Nameprop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC=CCOC(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C32H43N7O10/c1-4-17-48-32(47)36-21(3)28(43)35-20(2)29(44)38-24(18-25(33)40)30(45)37-23-11-9-22(10-12-23)19-49-31(46)34-15-7-5-6-8-16-39-26(41)13-14-27(39)42/h4,9-14,20-21,24H,1,5-8,15-19H2,2-3H3,(H2,33,40)(H,34,46)(H,35,43)(H,36,47)(H,37,45)(H,38,44)
InChIKeyMUQWZUROINTPCE-UHFFFAOYSA-N
XLogP0.50
TPSA244.43 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.74
LogP ≤ 50.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid
CID 168747554
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 129179646
(3S)-4-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane
CID 167456090
[4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methyl-2-sulfanylpropanoate
CID 138512709
(5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid
CID 161200256
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 131981580
(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146555536
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129179686
tert-butyl N-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 134511153
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 138512651

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 168747573) is prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C=CCOC(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MUQWZUROINTPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O10/c1-4-17-48-32(47)36-21(3)28(43)35-20(2)29(44)38-24(18-25(33)40)30(45)37-23-11-9-22(10-12-23)19-49-31(46)34-15-7-5-6-8-16-39-26(41)13-14-27(39)42/h4,9-14,20-21,24H,1,5-8,15-19H2,2-3H3,(H2,33,40)(H,34,46)(H,35,43)(H,36,47)(H,37,45)(H,38,44).
What are the key properties of prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 685.74 g/mol, XLogP of 0.50, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-[[1-[[4-amino-1-[4-[6-(2,5-dioxopyrrol-1-yl)hexylcarbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 168747573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).