(8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid

C28H38N4O5S — CID 166631797

IUPAC(8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid
SMILESN[C@@H]1C[C@H]2C(=O)N([C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)CCC(CCc3ccccc3)N2C1.O=CO
InChIInChI=1S/C27H36N4O3S.CH2O2/c28-22-18-26-27(32)30(17-15-23(31(26)19-22)14-13-21-8-3-1-4-9-21)24-10-7-16-29(20-24)35(33,34)25-11-5-2-6-12-25;2-1-3/h1-6,8-9,11-12,22-24,26H,7,10,13-20,28H2;1H,(H,2,3)/t22-,23?,24-,26+;/m1./s1
InChIKeyHTELQUUJSSPMON-BEGXACRSSA-N
MW542.70 g/mol
LogP2.18
Rot. Bonds6

About (8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid

(8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid (PubChem CID 166631797) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is (8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid.

Molecular Properties

Compound Name(8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid
PubChem CID166631797
Molecular FormulaC28H38N4O5S
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC Name(8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid
SMILESN[C@@H]1C[C@H]2C(=O)N([C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)CCC(CCc3ccccc3)N2C1.O=CO
InChIInChI=1S/C27H36N4O3S.CH2O2/c28-22-18-26-27(32)30(17-15-23(31(26)19-22)14-13-21-8-3-1-4-9-21)24-10-7-16-29(20-24)35(33,34)25-11-5-2-6-12-25;2-1-3/h1-6,8-9,11-12,22-24,26H,7,10,13-20,28H2;1H,(H,2,3)/t22-,23?,24-,26+;/m1./s1
InChIKeyHTELQUUJSSPMON-BEGXACRSSA-N
XLogP2.18
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid?
The IUPAC name of (8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid (CID 166631797) is (8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid.
What is the SMILES notation for (8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid?
The canonical SMILES for (8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid is N[C@@H]1C[C@H]2C(=O)N([C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)CCC(CCc3ccccc3)N2C1.O=CO.
What is the InChIKey of (8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid?
The InChIKey is HTELQUUJSSPMON-BEGXACRSSA-N. The full InChI is InChI=1S/C27H36N4O3S.CH2O2/c28-22-18-26-27(32)30(17-15-23(31(26)19-22)14-13-21-8-3-1-4-9-21)24-10-7-16-29(20-24)35(33,34)25-11-5-2-6-12-25;2-1-3/h1-6,8-9,11-12,22-24,26H,7,10,13-20,28H2;1H,(H,2,3)/t22-,23?,24-,26+;/m1./s1.
What are the key properties of (8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid?
(8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid has a molecular weight of 542.70 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid is sourced from PubChem (CID 166631797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).