propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

C20H20N4O5 — CID 661597

IUPACpropan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@]2(C(=O)N(CC(N)=O)c3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C20H20N4O5/c1-10(2)28-18(26)16-11(3)29-17(23)13(8-21)20(16)12-6-4-5-7-14(12)24(19(20)27)9-15(22)25/h4-7,10H,9,23H2,1-3H3,(H2,22,25)/t20-/m1/s1
InChIKeyQBTJWHHHDNPIGC-HXUWFJFHSA-N
MW396.40 g/mol
LogP0.71
Rot. Bonds4

About propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (PubChem CID 661597) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
PubChem CID661597
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Namepropan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@]2(C(=O)N(CC(N)=O)c3ccccc32)C(C#N)=C(N)O1
InChIInChI=1S/C20H20N4O5/c1-10(2)28-18(26)16-11(3)29-17(23)13(8-21)20(16)12-6-4-5-7-14(12)24(19(20)27)9-15(22)25/h4-7,10H,9,23H2,1-3H3,(H2,22,25)/t20-/m1/s1
InChIKeyQBTJWHHHDNPIGC-HXUWFJFHSA-N
XLogP0.71
TPSA148.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The IUPAC name of propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate (CID 661597) is propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate.
What is the SMILES notation for propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The canonical SMILES for propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is CC1=C(C(=O)OC(C)C)[C@]2(C(=O)N(CC(N)=O)c3ccccc32)C(C#N)=C(N)O1.
What is the InChIKey of propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
The InChIKey is QBTJWHHHDNPIGC-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-10(2)28-18(26)16-11(3)29-17(23)13(8-21)20(16)12-6-4-5-7-14(12)24(19(20)27)9-15(22)25/h4-7,10H,9,23H2,1-3H3,(H2,22,25)/t20-/m1/s1.
What are the key properties of propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate?
propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate is sourced from PubChem (CID 661597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).