N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide

C56H80N6O11S — CID 168752853

About N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide

N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 168752853) has the molecular formula C56H80N6O11S and a molecular weight of 1045.35 g/mol. Its IUPAC name is N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 168752853
• Molecular Formula: C56H80N6O11S
• Molecular Weight: 1045.35 g/mol
• Exact Mass: 1044.56
• IUPAC Name: N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)c2cc3ccccc3s2)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1C
• InChI: InChI=1S/C56H80N6O11S/c1-14-34(8)47-35(9)28-46(63)73-49(33(6)7)52(66)57-40(26-31(2)3)53(67)62-25-17-19-41(62)54(68)61(12)43(29-37-21-23-39(71-13)24-22-37)56(70)72-36(10)48(51(65)58-47)59-50(64)42(27-32(4)5)60(11)55(69)45-30-38-18-15-16-20-44(38)74-45/h15-16,18,20-24,30-36,40-43,47-49H,14,17,19,25-29H2,1-13H3,(H,57,66)(H,58,65)(H,59,64)/t34-,35-,36+,40-,41-,42+,43-,47+,48-,49-/m0/s1
• InChIKey: CSJYOMMVILJSOE-CQTBXOERSA-N
• XLogP: 6.54
• TPSA: 210.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.35
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide (CID 168752853) is N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)c2cc3ccccc3s2)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1C.

What is the InChIKey of N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide?

The InChIKey is CSJYOMMVILJSOE-CQTBXOERSA-N. The full InChI is InChI=1S/C56H80N6O11S/c1-14-34(8)47-35(9)28-46(63)73-49(33(6)7)52(66)57-40(26-31(2)3)53(67)62-25-17-19-41(62)54(68)61(12)43(29-37-21-23-39(71-13)24-22-37)56(70)72-36(10)48(51(65)58-47)59-50(64)42(27-32(4)5)60(11)55(69)45-30-38-18-15-16-20-44(38)74-45/h15-16,18,20-24,30-36,40-43,47-49H,14,17,19,25-29H2,1-13H3,(H,57,66)(H,58,65)(H,59,64)/t34-,35-,36+,40-,41-,42+,43-,47+,48-,49-/m0/s1.

What are the key properties of N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide?

N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 1045.35 g/mol, XLogP of 6.54, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-18-[(4-methoxyphenyl)methyl]-10,15,19-trimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 168752853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).