tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate

C43H61F2N7O10 — CID 59753460

About tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate

tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate (PubChem CID 59753460) has the molecular formula C43H61F2N7O10 and a molecular weight of 874.00 g/mol. Its IUPAC name is tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate
• PubChem CID: 59753460
• Molecular Formula: C43H61F2N7O10
• Molecular Weight: 874.00 g/mol
• Exact Mass: 873.44
• IUPAC Name: tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate
• SMILES: C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCC2CCCCC2)COC(=O)[C@@H]2C[C@H](NC(=O)OC(C)(C)C)CN2C1=O
• InChI: InChI=1S/C43H61F2N7O10/c1-24-38(56)52-22-30(47-42(60)62-43(3,4)5)21-34(52)41(59)61-23-32(39(57)51-16-10-13-33(51)40(58)50(6)25(2)36(54)46-24)49-37(55)31(19-27-17-28(44)20-29(45)18-27)48-35(53)15-14-26-11-8-7-9-12-26/h17-18,20,24-26,30-34H,7-16,19,21-23H2,1-6H3,(H,46,54)(H,47,60)(H,48,53)(H,49,55)/t24-,25-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: QPSNCOSETQSBGO-JLTPTUAYSA-N
• XLogP: 2.23
• TPSA: 212.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	874.00
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate (CID 59753460) is tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate is C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCC2CCCCC2)COC(=O)[C@@H]2C[C@H](NC(=O)OC(C)(C)C)CN2C1=O.

What is the InChIKey of tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate?

The InChIKey is QPSNCOSETQSBGO-JLTPTUAYSA-N. The full InChI is InChI=1S/C43H61F2N7O10/c1-24-38(56)52-22-30(47-42(60)62-43(3,4)5)21-34(52)41(59)61-23-32(39(57)51-16-10-13-33(51)40(58)50(6)25(2)36(54)46-24)49-37(55)31(19-27-17-28(44)20-29(45)18-27)48-35(53)15-14-26-11-8-7-9-12-26/h17-18,20,24-26,30-34H,7-16,19,21-23H2,1-6H3,(H,46,54)(H,47,60)(H,48,53)(H,49,55)/t24-,25-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate?

tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate has a molecular weight of 874.00 g/mol, XLogP of 2.23, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,7S,9S,13S,16S,19S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)propanoyl]amino]-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]carbamate is sourced from PubChem (CID 59753460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).