(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-(pyrazin-2-ylmethyl)pentanamide

C27H38N6O2 — CID 155185695

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-(pyrazin-2-ylmethyl)pentanamide
SMILESCC(C)CC(C(=O)NCc1cnccn1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C27H38N6O2/c1-19(2)14-24(26(34)31-17-22-16-29-11-12-30-22)32-13-10-23(9-8-20-6-4-3-5-7-20)33-18-21(28)15-25(33)27(32)35/h3-7,11-12,16,19,21,23-25H,8-10,13-15,17-18,28H2,1-2H3,(H,31,34)/t21-,23?,24?,25+/m1/s1
InChIKeyJEVNQCASFWNXKM-WJUOEICESA-N
MW478.64 g/mol
LogP2.14
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-(pyrazin-2-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-(pyrazin-2-ylmethyl)pentanamide (PubChem CID 155185695) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 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-(pyrazin-2-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-(pyrazin-2-ylmethyl)pentanamide
PubChem CID155185695
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
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-(pyrazin-2-ylmethyl)pentanamide
SMILESCC(C)CC(C(=O)NCc1cnccn1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C27H38N6O2/c1-19(2)14-24(26(34)31-17-22-16-29-11-12-30-22)32-13-10-23(9-8-20-6-4-3-5-7-20)33-18-21(28)15-25(33)27(32)35/h3-7,11-12,16,19,21,23-25H,8-10,13-15,17-18,28H2,1-2H3,(H,31,34)/t21-,23?,24?,25+/m1/s1
InChIKeyJEVNQCASFWNXKM-WJUOEICESA-N
XLogP2.14
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.14
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-(pyrazin-2-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-(pyrazin-2-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-(pyrazin-2-ylmethyl)pentanamide (CID 155185695) 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-(pyrazin-2-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-(pyrazin-2-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-(pyrazin-2-ylmethyl)pentanamide is CC(C)CC(C(=O)NCc1cnccn1)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-(pyrazin-2-ylmethyl)pentanamide?
The InChIKey is JEVNQCASFWNXKM-WJUOEICESA-N. The full InChI is InChI=1S/C27H38N6O2/c1-19(2)14-24(26(34)31-17-22-16-29-11-12-30-22)32-13-10-23(9-8-20-6-4-3-5-7-20)33-18-21(28)15-25(33)27(32)35/h3-7,11-12,16,19,21,23-25H,8-10,13-15,17-18,28H2,1-2H3,(H,31,34)/t21-,23?,24?,25+/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-(pyrazin-2-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-(pyrazin-2-ylmethyl)pentanamide has a molecular weight of 478.64 g/mol, XLogP of 2.14, 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-(pyrazin-2-ylmethyl)pentanamide is sourced from PubChem (CID 155185695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).