tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

C38H53N7O4S — CID 171070661

About tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 171070661) has the molecular formula C38H53N7O4S and a molecular weight of 703.95 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 171070661
• Molecular Formula: C38H53N7O4S
• Molecular Weight: 703.95 g/mol
• Exact Mass: 703.39
• IUPAC Name: tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C38H53N7O4S/c1-24-25(2)50-35-32(24)33(39-30(22-31(46)48-37(4,5)6)34-41-40-26(3)45(34)35)28-10-12-29(13-11-28)43-20-18-42(19-21-43)23-27-14-16-44(17-15-27)36(47)49-38(7,8)9/h10-13,27,30H,14-23H2,1-9H3/t30-/m0/s1
• InChIKey: WHCNEMVNLXNSJG-PMERELPUSA-N
• XLogP: 6.65
• TPSA: 105.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.95
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 171070661) is tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is Cc1sc2c(c1C)C(c1ccc(N3CCN(CC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is WHCNEMVNLXNSJG-PMERELPUSA-N. The full InChI is InChI=1S/C38H53N7O4S/c1-24-25(2)50-35-32(24)33(39-30(22-31(46)48-37(4,5)6)34-41-40-26(3)45(34)35)28-10-12-29(13-11-28)43-20-18-42(19-21-43)23-27-14-16-44(17-15-27)36(47)49-38(7,8)9/h10-13,27,30H,14-23H2,1-9H3/t30-/m0/s1.

What are the key properties of tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 703.95 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171070661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).