(2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid

C25H34N4O5 — CID 155768094

IUPAC(2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2C(=O)N([C@H](CC#N)C(=O)O)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C25H34N4O5/c1-25(2,3)34-24(33)27-18-15-21-22(30)28(20(11-13-26)23(31)32)14-12-19(29(21)16-18)10-9-17-7-5-4-6-8-17/h4-8,18-21H,9-12,14-16H2,1-3H3,(H,27,33)(H,31,32)/t18-,19?,20-,21+/m1/s1
InChIKeyGZNZKTGOJSCZSW-WVVQBRDUSA-N
MW470.57 g/mol
LogP2.55
Rot. Bonds7

About (2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid

(2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid (PubChem CID 155768094) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid
PubChem CID155768094
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name(2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2C(=O)N([C@H](CC#N)C(=O)O)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C25H34N4O5/c1-25(2,3)34-24(33)27-18-15-21-22(30)28(20(11-13-26)23(31)32)14-12-19(29(21)16-18)10-9-17-7-5-4-6-8-17/h4-8,18-21H,9-12,14-16H2,1-3H3,(H,27,33)(H,31,32)/t18-,19?,20-,21+/m1/s1
InChIKeyGZNZKTGOJSCZSW-WVVQBRDUSA-N
XLogP2.55
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid?
The IUPAC name of (2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid (CID 155768094) is (2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid.
What is the SMILES notation for (2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid?
The canonical SMILES for (2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid is CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C(=O)N([C@H](CC#N)C(=O)O)CCC(CCc3ccccc3)N2C1.
What is the InChIKey of (2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid?
The InChIKey is GZNZKTGOJSCZSW-WVVQBRDUSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-25(2,3)34-24(33)27-18-15-21-22(30)28(20(11-13-26)23(31)32)14-12-19(29(21)16-18)10-9-17-7-5-4-6-8-17/h4-8,18-21H,9-12,14-16H2,1-3H3,(H,27,33)(H,31,32)/t18-,19?,20-,21+/m1/s1.
What are the key properties of (2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid?
(2R)-2-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid has a molecular weight of 470.57 g/mol, XLogP of 2.55, 7 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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-cyanopropanoic acid is sourced from PubChem (CID 155768094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).