tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen

C38H64N6O5 — CID 168910758

About tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen

tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen (PubChem CID 168910758) has the molecular formula C38H64N6O5 and a molecular weight of 684.97 g/mol. Its IUPAC name is tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen
• PubChem CID: 168910758
• Molecular Formula: C38H64N6O5
• Molecular Weight: 684.97 g/mol
• Exact Mass: 684.49
• IUPAC Name: tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen
• SMILES: C=C.CC[C@H](Oc1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C(C)CCCNC.[H][H].[H][H]
• InChI: InChI=1S/C36H56N6O5.C2H4.2H2/c1-7-27(23(2)12-11-17-38-6)46-30-18-29(41-19-24-21-42(22-25(24)20-41)34(45)47-35(3,4)5)39-33(40-30)31(37)26-13-10-16-36(32(26)44)15-9-8-14-28(36)43;1-2;;/h18,23-25,27,38H,7-17,19-22,37H2,1-6H3;1-2H2;2*1H/b31-26-;;;/t23?,24?,25?,27-,36+;;;/m0.../s1
• InChIKey: USTROHUNJQINCG-NHYSCVKWSA-N
• XLogP: 6.42
• TPSA: 139.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.97
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen?

The IUPAC name of tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen (CID 168910758) is tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen.

What is the SMILES notation for tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen?

The canonical SMILES for tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen is C=C.CC[C@H](Oc1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C(C)CCCNC.[H][H].[H][H].

What is the InChIKey of tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen?

The InChIKey is USTROHUNJQINCG-NHYSCVKWSA-N. The full InChI is InChI=1S/C36H56N6O5.C2H4.2H2/c1-7-27(23(2)12-11-17-38-6)46-30-18-29(41-19-24-21-42(22-25(24)20-41)34(45)47-35(3,4)5)39-33(40-30)31(37)26-13-10-16-36(32(26)44)15-9-8-14-28(36)43;1-2;;/h18,23-25,27,38H,7-17,19-22,37H2,1-6H3;1-2H2;2*1H/b31-26-;;;/t23?,24?,25?,27-,36+;;;/m0.../s1.

What are the key properties of tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen?

tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen has a molecular weight of 684.97 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen is sourced from PubChem (CID 168910758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).