ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate

C24H35N3O8 — CID 171786731

IUPACethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(OC)c1NCC1=COCC=C1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O8/c1-9-33-20(28)19-18(17(31-8)13-26-19)25-12-15-14-32-11-10-16(15)27(21(29)34-23(2,3)4)22(30)35-24(5,6)7/h10,13-14,25-26H,9,11-12H2,1-8H3
InChIKeyLPQSMWGNQHABRW-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.58
Rot. Bonds7

About ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate

ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate (PubChem CID 171786731) has the molecular formula C24H35N3O8 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate
PubChem CID171786731
Molecular FormulaC24H35N3O8
Molecular Weight493.56 g/mol
Exact Mass493.24
IUPAC Nameethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(OC)c1NCC1=COCC=C1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O8/c1-9-33-20(28)19-18(17(31-8)13-26-19)25-12-15-14-32-11-10-16(15)27(21(29)34-23(2,3)4)22(30)35-24(5,6)7/h10,13-14,25-26H,9,11-12H2,1-8H3
InChIKeyLPQSMWGNQHABRW-UHFFFAOYSA-N
XLogP4.58
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate (CID 171786731) is ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(OC)c1NCC1=COCC=C1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate?
The InChIKey is LPQSMWGNQHABRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O8/c1-9-33-20(28)19-18(17(31-8)13-26-19)25-12-15-14-32-11-10-16(15)27(21(29)34-23(2,3)4)22(30)35-24(5,6)7/h10,13-14,25-26H,9,11-12H2,1-8H3.
What are the key properties of ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate?
ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2H-pyran-5-yl]methylamino]-4-methoxy-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 171786731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).