(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

C20H29N5O2 — CID 70735857

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide
SMILESCCCN1CCCn2nc(CNC(=O)[C@@H](N)Cc3ccc(O)cc3)cc2C1
InChIInChI=1S/C20H29N5O2/c1-2-8-24-9-3-10-25-17(14-24)12-16(23-25)13-22-20(27)19(21)11-15-4-6-18(26)7-5-15/h4-7,12,19,26H,2-3,8-11,13-14,21H2,1H3,(H,22,27)/t19-/m0/s1
InChIKeyHIOTYLULSPKRFU-IBGZPJMESA-N
MW371.49 g/mol
LogP1.39
Rot. Bonds7

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide (PubChem CID 70735857) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide
PubChem CID70735857
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide
SMILESCCCN1CCCn2nc(CNC(=O)[C@@H](N)Cc3ccc(O)cc3)cc2C1
InChIInChI=1S/C20H29N5O2/c1-2-8-24-9-3-10-25-17(14-24)12-16(23-25)13-22-20(27)19(21)11-15-4-6-18(26)7-5-15/h4-7,12,19,26H,2-3,8-11,13-14,21H2,1H3,(H,22,27)/t19-/m0/s1
InChIKeyHIOTYLULSPKRFU-IBGZPJMESA-N
XLogP1.39
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide (CID 70735857) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide is CCCN1CCCn2nc(CNC(=O)[C@@H](N)Cc3ccc(O)cc3)cc2C1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide?
The InChIKey is HIOTYLULSPKRFU-IBGZPJMESA-N. The full InChI is InChI=1S/C20H29N5O2/c1-2-8-24-9-3-10-25-17(14-24)12-16(23-25)13-22-20(27)19(21)11-15-4-6-18(26)7-5-15/h4-7,12,19,26H,2-3,8-11,13-14,21H2,1H3,(H,22,27)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide has a molecular weight of 371.49 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide is sourced from PubChem (CID 70735857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).