methyl (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]-4-amino-4-oxobutanoate

C26H38N4O6 — CID 155768101

IUPACmethyl (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]-4-amino-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(N)=O)N1CCC(CCc2ccccc2)N2C[C@H](NC(=O)OC(C)(C)C)C[C@H]2C1=O
InChIInChI=1S/C26H38N4O6/c1-26(2,3)36-25(34)28-18-14-20-23(32)29(21(15-22(27)31)24(33)35-4)13-12-19(30(20)16-18)11-10-17-8-6-5-7-9-17/h5-9,18-21H,10-16H2,1-4H3,(H2,27,31)(H,28,34)/t18-,19?,20+,21-/m1/s1
InChIKeyBLFBVCCTTLSCNB-AQVYBEIESA-N
MW502.61 g/mol
LogP1.60
Rot. Bonds8

About methyl (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]-4-amino-4-oxobutanoate

methyl (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]-4-amino-4-oxobutanoate (PubChem CID 155768101) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl (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]-4-amino-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (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]-4-amino-4-oxobutanoate
PubChem CID155768101
Molecular FormulaC26H38N4O6
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Namemethyl (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]-4-amino-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(N)=O)N1CCC(CCc2ccccc2)N2C[C@H](NC(=O)OC(C)(C)C)C[C@H]2C1=O
InChIInChI=1S/C26H38N4O6/c1-26(2,3)36-25(34)28-18-14-20-23(32)29(21(15-22(27)31)24(33)35-4)13-12-19(30(20)16-18)11-10-17-8-6-5-7-9-17/h5-9,18-21H,10-16H2,1-4H3,(H2,27,31)(H,28,34)/t18-,19?,20+,21-/m1/s1
InChIKeyBLFBVCCTTLSCNB-AQVYBEIESA-N
XLogP1.60
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (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]-4-amino-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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]-4-amino-4-oxobutanoate?
The IUPAC name of methyl (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]-4-amino-4-oxobutanoate (CID 155768101) is methyl (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]-4-amino-4-oxobutanoate.
What is the SMILES notation for methyl (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]-4-amino-4-oxobutanoate?
The canonical SMILES for methyl (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]-4-amino-4-oxobutanoate is COC(=O)[C@@H](CC(N)=O)N1CCC(CCc2ccccc2)N2C[C@H](NC(=O)OC(C)(C)C)C[C@H]2C1=O.
What is the InChIKey of methyl (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]-4-amino-4-oxobutanoate?
The InChIKey is BLFBVCCTTLSCNB-AQVYBEIESA-N. The full InChI is InChI=1S/C26H38N4O6/c1-26(2,3)36-25(34)28-18-14-20-23(32)29(21(15-22(27)31)24(33)35-4)13-12-19(30(20)16-18)11-10-17-8-6-5-7-9-17/h5-9,18-21H,10-16H2,1-4H3,(H2,27,31)(H,28,34)/t18-,19?,20+,21-/m1/s1.
What are the key properties of methyl (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]-4-amino-4-oxobutanoate?
methyl (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]-4-amino-4-oxobutanoate has a molecular weight of 502.61 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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]-4-amino-4-oxobutanoate is sourced from PubChem (CID 155768101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).