[4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate

C27H35N5O7 — CID 155468798

IUPAC[4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate
SMILESC=NC(=O)OCc1ccc(NC(=O)CNC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC3OC32)C(C)C)cc1
InChIInChI=1S/C27H35N5O7/c1-17(2)24(31-21(33)7-5-4-6-14-32-23(35)13-12-20-26(32)39-20)25(36)29-15-22(34)30-19-10-8-18(9-11-19)16-38-27(37)28-3/h8-13,17,20,24,26H,3-7,14-16H2,1-2H3,(H,29,36)(H,30,34)(H,31,33)/t20?,24-,26?/m0/s1
InChIKeyXVXXMBZWWLTQMN-REXMIWGRSA-N
MW541.61 g/mol
LogP1.90
Rot. Bonds14

About [4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate

[4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate (PubChem CID 155468798) has the molecular formula C27H35N5O7 and a molecular weight of 541.61 g/mol. Its IUPAC name is [4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate.

Molecular Properties

Compound Name[4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate
PubChem CID155468798
Molecular FormulaC27H35N5O7
Molecular Weight541.61 g/mol
Exact Mass541.25
IUPAC Name[4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate
SMILESC=NC(=O)OCc1ccc(NC(=O)CNC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC3OC32)C(C)C)cc1
InChIInChI=1S/C27H35N5O7/c1-17(2)24(31-21(33)7-5-4-6-14-32-23(35)13-12-20-26(32)39-20)25(36)29-15-22(34)30-19-10-8-18(9-11-19)16-38-27(37)28-3/h8-13,17,20,24,26H,3-7,14-16H2,1-2H3,(H,29,36)(H,30,34)(H,31,33)/t20?,24-,26?/m0/s1
InChIKeyXVXXMBZWWLTQMN-REXMIWGRSA-N
XLogP1.90
TPSA158.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
[4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate
CID 145415979
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 171833843
[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
CID 177358892
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
CID 167299308
[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane
CID 178109922
[4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 126495797
CID 177226802
CID 177226802
N-[1-[[1-[4-(3,3-dimethylbut-1-en-2-yloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 156868975
6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 176556019
2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
CID 144663687

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate?
The IUPAC name of [4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate (CID 155468798) is [4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate.
What is the SMILES notation for [4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate?
The canonical SMILES for [4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate is C=NC(=O)OCc1ccc(NC(=O)CNC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC3OC32)C(C)C)cc1.
What is the InChIKey of [4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate?
The InChIKey is XVXXMBZWWLTQMN-REXMIWGRSA-N. The full InChI is InChI=1S/C27H35N5O7/c1-17(2)24(31-21(33)7-5-4-6-14-32-23(35)13-12-20-26(32)39-20)25(36)29-15-22(34)30-19-10-8-18(9-11-19)16-38-27(37)28-3/h8-13,17,20,24,26H,3-7,14-16H2,1-2H3,(H,29,36)(H,30,34)(H,31,33)/t20?,24-,26?/m0/s1.
What are the key properties of [4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate?
[4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate has a molecular weight of 541.61 g/mol, XLogP of 1.90, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[(2S)-3-methyl-2-[6-(3-oxo-7-oxa-2-azabicyclo[4.1.0]hept-4-en-2-yl)hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methylidenecarbamate is sourced from PubChem (CID 155468798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).