tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate

C33H50N6O5 — CID 174071086

About tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 174071086) has the molecular formula C33H50N6O5 and a molecular weight of 610.80 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 174071086
• Molecular Formula: C33H50N6O5
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.38
• IUPAC Name: tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: C[C@H](Oc1cc(N2CCC(N(C)C(=O)OC(C)(C)C)C2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C33H50N6O5/c1-21(24-12-10-17-37(24)5)43-27-19-26(39-18-14-22(20-39)38(6)31(42)44-32(2,3)4)35-30(36-27)28(34)23-11-9-16-33(29(23)41)15-8-7-13-25(33)40/h19,21-22,24H,7-18,20,34H2,1-6H3/t21-,22?,24-,33+/m0/s1
• InChIKey: LQDAKUYSYGAMHW-JCXAVADKSA-N
• XLogP: 4.34
• TPSA: 131.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 174071086) is tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate is C[C@H](Oc1cc(N2CCC(N(C)C(=O)OC(C)(C)C)C2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C.

What is the InChIKey of tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is LQDAKUYSYGAMHW-JCXAVADKSA-N. The full InChI is InChI=1S/C33H50N6O5/c1-21(24-12-10-17-37(24)5)43-27-19-26(39-18-14-22(20-39)38(6)31(42)44-32(2,3)4)35-30(36-27)28(34)23-11-9-16-33(29(23)41)15-8-7-13-25(33)40/h19,21-22,24H,7-18,20,34H2,1-6H3/t21-,22?,24-,33+/m0/s1.

What are the key properties of tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?

tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 610.80 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 174071086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).