(2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide

C22H26N6O4 — CID 97081841

IUPAC(2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide
SMILESNC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc(N2CCNC2=O)c1
InChIInChI=1S/C22H26N6O4/c23-19(29)9-10-24-20(30)18(13-15-5-2-1-3-6-15)27-21(31)26-16-7-4-8-17(14-16)28-12-11-25-22(28)32/h1-8,14,18H,9-13H2,(H2,23,29)(H,24,30)(H,25,32)(H2,26,27,31)/t18-/m0/s1
InChIKeySDKIZGIABBKAIP-SFHVURJKSA-N
MW438.49 g/mol
LogP0.94
Rot. Bonds9

About (2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide

(2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide (PubChem CID 97081841) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is (2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide
PubChem CID97081841
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name(2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide
SMILESNC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc(N2CCNC2=O)c1
InChIInChI=1S/C22H26N6O4/c23-19(29)9-10-24-20(30)18(13-15-5-2-1-3-6-15)27-21(31)26-16-7-4-8-17(14-16)28-12-11-25-22(28)32/h1-8,14,18H,9-13H2,(H2,23,29)(H,24,30)(H,25,32)(H2,26,27,31)/t18-/m0/s1
InChIKeySDKIZGIABBKAIP-SFHVURJKSA-N
XLogP0.94
TPSA145.66 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]ethyl]propanamide
CID 47039442
4-methyl-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-N-(1H-pyrazol-5-yl)pentanamide
CID 71850592
1-(2-methylprop-2-enyl)-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 100624959
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 55738407
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 55738123
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 55797540
1-(furan-3-ylmethyl)-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 47039430
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 55738090
N-(3,3-diphenylpropyl)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 42696561
4-benzamido-N-[3-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 55726264
1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 154834572
1-[3-(2-oxoimidazolidin-1-yl)phenyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 167757482

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide (CID 97081841) is (2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide is NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc(N2CCNC2=O)c1.
What is the InChIKey of (2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide?
The InChIKey is SDKIZGIABBKAIP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N6O4/c23-19(29)9-10-24-20(30)18(13-15-5-2-1-3-6-15)27-21(31)26-16-7-4-8-17(14-16)28-12-11-25-22(28)32/h1-8,14,18H,9-13H2,(H2,23,29)(H,24,30)(H,25,32)(H2,26,27,31)/t18-/m0/s1.
What are the key properties of (2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide?
(2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide has a molecular weight of 438.49 g/mol, XLogP of 0.94, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-amino-3-oxopropyl)-2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 97081841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).