(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

C26H37N5O2S — CID 155185725

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
SMILESCC(C)C[C@H](C(=O)NCc1cncs1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C26H37N5O2S/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)/t20-,21?,23-,24+/m1/s1
InChIKeyIEFDLLFGFUNQGA-FXXYKOEOSA-N
MW483.68 g/mol
LogP2.81
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

(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 (PubChem CID 155185725) has the molecular formula C26H37N5O2S and a molecular weight of 483.68 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.

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
PubChem CID155185725
Molecular FormulaC26H37N5O2S
Molecular Weight483.68 g/mol
Exact Mass483.27
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
SMILESCC(C)C[C@H](C(=O)NCc1cncs1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C26H37N5O2S/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)/t20-,21?,23-,24+/m1/s1
InChIKeyIEFDLLFGFUNQGA-FXXYKOEOSA-N
XLogP2.81
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 52.81
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 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?
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 (CID 155185725) 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.
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?
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 is CC(C)C[C@H](C(=O)NCc1cncs1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.
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?
The InChIKey is IEFDLLFGFUNQGA-FXXYKOEOSA-N. The full InChI is InChI=1S/C26H37N5O2S/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)/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?
(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 has a molecular weight of 483.68 g/mol, XLogP of 2.81, 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 is sourced from PubChem (CID 155185725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).