tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate

C39H64N10O8 — CID 155120907

About tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate

tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate (PubChem CID 155120907) has the molecular formula C39H64N10O8 and a molecular weight of 801.00 g/mol. Its IUPAC name is tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate
• PubChem CID: 155120907
• Molecular Formula: C39H64N10O8
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.49
• IUPAC Name: tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate
• SMILES: CCCC1C(=O)NC(C2CCCCCC2)C(=O)NC(CNC)C(=O)NC(CNc2cc(CNC(=O)OC(C)(C)C)ncn2)C(=O)N[C@H](C)CO/C=C(/C)C(=O)N1C
• InChI: InChI=1S/C39H64N10O8/c1-9-14-30-35(52)48-32(26-15-12-10-11-13-16-26)36(53)47-28(19-40-7)34(51)46-29(33(50)45-25(3)22-56-21-24(2)37(54)49(30)8)20-41-31-17-27(43-23-44-31)18-42-38(55)57-39(4,5)6/h17,21,23,25-26,28-30,32,40H,9-16,18-20,22H2,1-8H3,(H,42,55)(H,45,50)(H,46,51)(H,47,53)(H,48,52)(H,41,43,44)/b24-21-/t25-,28?,29?,30?,32?/m1/s1
• InChIKey: DQSAVBKRTBHPBM-ABNLLPBESA-N
• XLogP: 1.62
• TPSA: 234.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.00
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate (CID 155120907) is tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate is CCCC1C(=O)NC(C2CCCCCC2)C(=O)NC(CNC)C(=O)NC(CNc2cc(CNC(=O)OC(C)(C)C)ncn2)C(=O)N[C@H](C)CO/C=C(/C)C(=O)N1C.

What is the InChIKey of tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate?

The InChIKey is DQSAVBKRTBHPBM-ABNLLPBESA-N. The full InChI is InChI=1S/C39H64N10O8/c1-9-14-30-35(52)48-32(26-15-12-10-11-13-16-26)36(53)47-28(19-40-7)34(51)46-29(33(50)45-25(3)22-56-21-24(2)37(54)49(30)8)20-41-31-17-27(43-23-44-31)18-42-38(55)57-39(4,5)6/h17,21,23,25-26,28-30,32,40H,9-16,18-20,22H2,1-8H3,(H,42,55)(H,45,50)(H,46,51)(H,47,53)(H,48,52)(H,41,43,44)/b24-21-/t25-,28?,29?,30?,32?/m1/s1.

What are the key properties of tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate?

tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate has a molecular weight of 801.00 g/mol, XLogP of 1.62, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[[(3R,18Z)-12-cycloheptyl-3,16,18-trimethyl-9-(methylaminomethyl)-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-6-yl]methylamino]pyrimidin-4-yl]methyl]carbamate is sourced from PubChem (CID 155120907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).