5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide

C21H23N5O2 — CID 163231885

IUPAC5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)[C@@H](N)CN)cc1C(=O)NCc1ccc2ccccc2n1
InChIInChI=1S/C21H23N5O2/c1-13-6-8-15(26-21(28)18(23)11-22)10-17(13)20(27)24-12-16-9-7-14-4-2-3-5-19(14)25-16/h2-10,18H,11-12,22-23H2,1H3,(H,24,27)(H,26,28)/t18-/m0/s1
InChIKeyHKPJYTRWMHIFBN-SFHVURJKSA-N
MW377.45 g/mol
LogP1.70
Rot. Bonds6

About 5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide

5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide (PubChem CID 163231885) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide
PubChem CID163231885
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)[C@@H](N)CN)cc1C(=O)NCc1ccc2ccccc2n1
InChIInChI=1S/C21H23N5O2/c1-13-6-8-15(26-21(28)18(23)11-22)10-17(13)20(27)24-12-16-9-7-14-4-2-3-5-19(14)25-16/h2-10,18H,11-12,22-23H2,1H3,(H,24,27)(H,26,28)/t18-/m0/s1
InChIKeyHKPJYTRWMHIFBN-SFHVURJKSA-N
XLogP1.70
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide?
The IUPAC name of 5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide (CID 163231885) is 5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide.
What is the SMILES notation for 5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide?
The canonical SMILES for 5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide is Cc1ccc(NC(=O)[C@@H](N)CN)cc1C(=O)NCc1ccc2ccccc2n1.
What is the InChIKey of 5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide?
The InChIKey is HKPJYTRWMHIFBN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-13-6-8-15(26-21(28)18(23)11-22)10-17(13)20(27)24-12-16-9-7-14-4-2-3-5-19(14)25-16/h2-10,18H,11-12,22-23H2,1H3,(H,24,27)(H,26,28)/t18-/m0/s1.
What are the key properties of 5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide?
5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide has a molecular weight of 377.45 g/mol, XLogP of 1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-(quinolin-2-ylmethyl)benzamide is sourced from PubChem (CID 163231885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).