propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

C40H49N7O6 — CID 155324165

About propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 155324165) has the molecular formula C40H49N7O6 and a molecular weight of 723.88 g/mol. Its IUPAC name is propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 155324165
• Molecular Formula: C40H49N7O6
• Molecular Weight: 723.88 g/mol
• Exact Mass: 723.37
• IUPAC Name: propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CC2CC(C)(NC(=O)OC(C)(C)C)CC2C1
• InChI: InChI=1S/C40H49N7O6/c1-10-34(48)42-29-15-30(33(51-9)16-32(29)47-20-24-17-40(7,18-25(24)21-47)45-38(50)53-39(4,5)6)43-37-41-19-27(36(49)52-23(2)3)35(44-37)28-22-46(8)31-14-12-11-13-26(28)31/h10-16,19,22-25H,1,17-18,20-21H2,2-9H3,(H,42,48)(H,45,50)(H,41,43,44)
• InChIKey: VBIBRKSNRMJICC-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 148.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.88
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 155324165) is propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CC2CC(C)(NC(=O)OC(C)(C)C)CC2C1.

What is the InChIKey of propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The InChIKey is VBIBRKSNRMJICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N7O6/c1-10-34(48)42-29-15-30(33(51-9)16-32(29)47-20-24-17-40(7,18-25(24)21-47)45-38(50)53-39(4,5)6)43-37-41-19-27(36(49)52-23(2)3)35(44-37)28-22-46(8)31-14-12-11-13-26(28)31/h10-16,19,22-25H,1,17-18,20-21H2,2-9H3,(H,42,48)(H,45,50)(H,41,43,44).

What are the key properties of propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 723.88 g/mol, XLogP of 7.21, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-methoxy-4-[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 155324165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).