tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate

C41H64N8O5S — CID 170976726

About tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate (PubChem CID 170976726) has the molecular formula C41H64N8O5S and a molecular weight of 781.08 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate
• PubChem CID: 170976726
• Molecular Formula: C41H64N8O5S
• Molecular Weight: 781.08 g/mol
• Exact Mass: 780.47
• IUPAC Name: tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)CN2CCN(CC3CCN(CCNC(=O)OC(C)(C)C)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C41H64N8O5S/c1-29-35(55-28-44-29)32-12-10-30(11-13-32)25-43-37(51)33-9-8-17-49(33)38(52)36(40(2,3)4)45-34(50)27-48-23-21-47(22-24-48)26-31-14-18-46(19-15-31)20-16-42-39(53)54-41(5,6)7/h10-13,28,31,33,36H,8-9,14-27H2,1-7H3,(H,42,53)(H,43,51)(H,45,50)
• InChIKey: KHLRASANMLQYKO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 139.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.08
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate (CID 170976726) is tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)CN2CCN(CC3CCN(CCNC(=O)OC(C)(C)C)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate?

The InChIKey is KHLRASANMLQYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N8O5S/c1-29-35(55-28-44-29)32-12-10-30(11-13-32)25-43-37(51)33-9-8-17-49(33)38(52)36(40(2,3)4)45-34(50)27-48-23-21-47(22-24-48)26-31-14-18-46(19-15-31)20-16-42-39(53)54-41(5,6)7/h10-13,28,31,33,36H,8-9,14-27H2,1-7H3,(H,42,53)(H,43,51)(H,45,50).

What are the key properties of tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate?

tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 781.08 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 170976726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).