[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate

C22H30N4O6 — CID 161484421

IUPAC[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C2(C(C)=O)CCC2)cc1
InChIInChI=1S/C22H30N4O6/c1-14(27)22(10-4-11-22)20(30)26-18(5-3-12-24-21(23)31)19(29)25-17-8-6-16(7-9-17)13-32-15(2)28/h6-9,18H,3-5,10-13H2,1-2H3,(H,25,29)(H,26,30)(H3,23,24,31)/t18-/m0/s1
InChIKeySNVRKKVHNRKRRN-SFHVURJKSA-N
MW446.50 g/mol
LogP1.38
Rot. Bonds11

About [4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate

[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate (PubChem CID 161484421) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is [4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
PubChem CID161484421
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C2(C(C)=O)CCC2)cc1
InChIInChI=1S/C22H30N4O6/c1-14(27)22(10-4-11-22)20(30)26-18(5-3-12-24-21(23)31)19(29)25-17-8-6-16(7-9-17)13-32-15(2)28/h6-9,18H,3-5,10-13H2,1-2H3,(H,25,29)(H,26,30)(H3,23,24,31)/t18-/m0/s1
InChIKeySNVRKKVHNRKRRN-SFHVURJKSA-N
XLogP1.38
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate 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-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
[4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118017261
ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 123967403
1-N'-[(2S)-5-(carbamoylamino)-1-[4-(hydroperoxymethyl)anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 144870773
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 146356981
[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126540205
1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide
CID 155589956
[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate
CID 139354555
ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
CID 162683185
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
CID 90070627

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?
The IUPAC name of [4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate (CID 161484421) is [4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?
The canonical SMILES for [4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C2(C(C)=O)CCC2)cc1.
What is the InChIKey of [4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?
The InChIKey is SNVRKKVHNRKRRN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-14(27)22(10-4-11-22)20(30)26-18(5-3-12-24-21(23)31)19(29)25-17-8-6-16(7-9-17)13-32-15(2)28/h6-9,18H,3-5,10-13H2,1-2H3,(H,25,29)(H,26,30)(H3,23,24,31)/t18-/m0/s1.
What are the key properties of [4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?
[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate has a molecular weight of 446.50 g/mol, XLogP of 1.38, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 161484421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).