(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride

C26H38ClN5O2S — CID 166629164

IUPAC(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride
SMILESCC(C)CC(C(=O)NCc1cncs1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl
InChIInChI=1S/C26H37N5O2S.ClH/c1-18(2)12-23(25(32)29-15-22-14-28-17-34-22)30-11-10-21(9-8-19-6-4-3-5-7-19)31-16-20(27)13-24(31)26(30)33;/h3-7,14,17-18,20-21,23-24H,8-13,15-16,27H2,1-2H3,(H,29,32);1H/t20-,21?,23?,24+;/m1./s1
InChIKeyOKLRFKBBCXWTOG-FDZDHMMCSA-N
MW520.14 g/mol
LogP3.23
Rot. Bonds9

About (2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride

(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride (PubChem CID 166629164) has the molecular formula C26H38ClN5O2S and a molecular weight of 520.14 g/mol. Its IUPAC name is (2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride
PubChem CID166629164
Molecular FormulaC26H38ClN5O2S
Molecular Weight520.14 g/mol
Exact Mass519.24
IUPAC Name(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride
SMILESCC(C)CC(C(=O)NCc1cncs1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl
InChIInChI=1S/C26H37N5O2S.ClH/c1-18(2)12-23(25(32)29-15-22-14-28-17-34-22)30-11-10-21(9-8-19-6-4-3-5-7-19)31-16-20(27)13-24(31)26(30)33;/h3-7,14,17-18,20-21,23-24H,8-13,15-16,27H2,1-2H3,(H,29,32);1H/t20-,21?,23?,24+;/m1./s1
InChIKeyOKLRFKBBCXWTOG-FDZDHMMCSA-N
XLogP3.23
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.14
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride?
The IUPAC name of (2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride (CID 166629164) is (2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride.
What is the SMILES notation for (2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride?
The canonical SMILES for (2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride is CC(C)CC(C(=O)NCc1cncs1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl.
What is the InChIKey of (2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride?
The InChIKey is OKLRFKBBCXWTOG-FDZDHMMCSA-N. The full InChI is InChI=1S/C26H37N5O2S.ClH/c1-18(2)12-23(25(32)29-15-22-14-28-17-34-22)30-11-10-21(9-8-19-6-4-3-5-7-19)31-16-20(27)13-24(31)26(30)33;/h3-7,14,17-18,20-21,23-24H,8-13,15-16,27H2,1-2H3,(H,29,32);1H/t20-,21?,23?,24+;/m1./s1.
What are the key properties of (2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride?
(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride has a molecular weight of 520.14 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-5-ylmethyl)pentanamide;hydrochloride is sourced from PubChem (CID 166629164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).