(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide

C19H27N5O3 — CID 66571937

IUPAC(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide
SMILESCCCOc1ccc(CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCN)cc1
InChIInChI=1S/C19H27N5O3/c1-2-9-27-16-5-3-14(4-6-16)11-22-19(26)17(24-18(25)7-8-20)10-15-12-21-13-23-15/h3-6,12-13,17H,2,7-11,20H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t17-/m0/s1
InChIKeyYIRXDOBYQZJKTF-KRWDZBQOSA-N
MW373.46 g/mol
LogP0.89
Rot. Bonds11

About (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide

(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide (PubChem CID 66571937) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide
PubChem CID66571937
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide
SMILESCCCOc1ccc(CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCN)cc1
InChIInChI=1S/C19H27N5O3/c1-2-9-27-16-5-3-14(4-6-16)11-22-19(26)17(24-18(25)7-8-20)10-15-12-21-13-23-15/h3-6,12-13,17H,2,7-11,20H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t17-/m0/s1
InChIKeyYIRXDOBYQZJKTF-KRWDZBQOSA-N
XLogP0.89
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide (CID 66571937) is (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide is CCCOc1ccc(CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCN)cc1.
What is the InChIKey of (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide?
The InChIKey is YIRXDOBYQZJKTF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-2-9-27-16-5-3-14(4-6-16)11-22-19(26)17(24-18(25)7-8-20)10-15-12-21-13-23-15/h3-6,12-13,17H,2,7-11,20H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide?
(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide has a molecular weight of 373.46 g/mol, XLogP of 0.89, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide is sourced from PubChem (CID 66571937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).