methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate

C35H49N5O7 — CID 146208228

About methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate

methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate (PubChem CID 146208228) has the molecular formula C35H49N5O7 and a molecular weight of 651.81 g/mol. Its IUPAC name is methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate
• PubChem CID: 146208228
• Molecular Formula: C35H49N5O7
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.36
• IUPAC Name: methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC1CC1CCCCCc1c(nc3ccncc3c1OC1CCN(C)CC1)O2
• InChI: InChI=1S/C35H49N5O7/c1-35(2,3)30-32(41)40-20-23(18-27(40)33(42)44-5)46-31-24(10-8-6-7-9-21-17-28(21)47-34(43)38-30)29(25-19-36-14-11-26(25)37-31)45-22-12-15-39(4)16-13-22/h11,14,19,21-23,27-28,30H,6-10,12-13,15-18,20H2,1-5H3,(H,38,43)/t21?,23-,27+,28?,30-/m1/s1
• InChIKey: UQGNYUMIBITDBI-APUBEUIMSA-N
• XLogP: 4.27
• TPSA: 132.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate?

The IUPAC name of methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate (CID 146208228) is methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate.

What is the SMILES notation for methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate?

The canonical SMILES for methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC1CC1CCCCCc1c(nc3ccncc3c1OC1CCN(C)CC1)O2.

What is the InChIKey of methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate?

The InChIKey is UQGNYUMIBITDBI-APUBEUIMSA-N. The full InChI is InChI=1S/C35H49N5O7/c1-35(2,3)30-32(41)40-20-23(18-27(40)33(42)44-5)46-31-24(10-8-6-7-9-21-17-28(21)47-34(43)38-30)29(25-19-36-14-11-26(25)37-31)45-22-12-15-39(4)16-13-22/h11,14,19,21-23,27-28,30H,6-10,12-13,15-18,20H2,1-5H3,(H,38,43)/t21?,23-,27+,28?,30-/m1/s1.

What are the key properties of methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate?

methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate has a molecular weight of 651.81 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,24S,27S)-24-tert-butyl-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,8,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylate is sourced from PubChem (CID 146208228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).