ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate

C33H46N4O5 — CID 91227369

IUPACethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate
SMILESCCOC(=O)CN1CC(c2c[nH]c3cc(CC)ccc23)C2C1=CCN2C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C33H46N4O5/c1-6-21-13-14-23-24(18-34-26(23)17-21)25-19-36(20-28(38)41-7-2)27-15-16-37(30(25)27)31(39)29(22-11-9-8-10-12-22)35-32(40)42-33(3,4)5/h13-15,17-18,22,25,29-30,34H,6-12,16,19-20H2,1-5H3,(H,35,40)
InChIKeyYXIAOBLNYSSKHR-UHFFFAOYSA-N
MW578.75 g/mol
LogP5.26
Rot. Bonds8

About ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate

ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate (PubChem CID 91227369) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate
PubChem CID91227369
Molecular FormulaC33H46N4O5
Molecular Weight578.75 g/mol
Exact Mass578.35
IUPAC Nameethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate
SMILESCCOC(=O)CN1CC(c2c[nH]c3cc(CC)ccc23)C2C1=CCN2C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C33H46N4O5/c1-6-21-13-14-23-24(18-34-26(23)17-21)25-19-36(20-28(38)41-7-2)27-15-16-37(30(25)27)31(39)29(22-11-9-8-10-12-22)35-32(40)42-33(3,4)5/h13-15,17-18,22,25,29-30,34H,6-12,16,19-20H2,1-5H3,(H,35,40)
InChIKeyYXIAOBLNYSSKHR-UHFFFAOYSA-N
XLogP5.26
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate (CID 91227369) is ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate is CCOC(=O)CN1CC(c2c[nH]c3cc(CC)ccc23)C2C1=CCN2C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate?
The InChIKey is YXIAOBLNYSSKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O5/c1-6-21-13-14-23-24(18-34-26(23)17-21)25-19-36(20-28(38)41-7-2)27-15-16-37(30(25)27)31(39)29(22-11-9-8-10-12-22)35-32(40)42-33(3,4)5/h13-15,17-18,22,25,29-30,34H,6-12,16,19-20H2,1-5H3,(H,35,40).
What are the key properties of ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate?
ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate has a molecular weight of 578.75 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6-(6-ethyl-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate is sourced from PubChem (CID 91227369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).