2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide

C70H105ClF3N13O14 — CID 156690773

About 2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide

2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide (PubChem CID 156690773) has the molecular formula C70H105ClF3N13O14 and a molecular weight of 1445.13 g/mol. Its IUPAC name is 2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide.

Molecular Properties

• Compound Name: 2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide
• PubChem CID: 156690773
• Molecular Formula: C70H105ClF3N13O14
• Molecular Weight: 1445.13 g/mol
• Exact Mass: 1443.75
• IUPAC Name: 2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COCC(=O)NC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C70H105ClF3N13O14/c1-17-43(6)60-68(100)83(13)37-58(91)81(11)38-59(92)85(15)54(34-46-22-27-48(71)28-23-46)67(99)82(12)36-55(88)75-49(29-24-45-20-25-47(26-21-45)70(72,73)74)62(94)76-50(32-41(2)3)63(95)78-52(39-101-40-56(89)80-69(8,9)10)65(97)86(16)53(33-42(4)5)64(96)77-51(66(98)87-30-18-19-31-87)35-57(90)84(14)44(7)61(93)79-60/h20-23,25-28,41-44,49-54,60H,17-19,24,29-40H2,1-16H3,(H,75,88)(H,76,94)(H,77,96)(H,78,95)(H,79,93)(H,80,89)/t43-,44-,49-,50-,51-,52-,53-,54+,60-/m0/s1
• InChIKey: CRAJATKWNOOPSP-VHSKYFHYSA-N
• XLogP: 2.93
• TPSA: 326.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.13
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide?

The IUPAC name of 2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide (CID 156690773) is 2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide.

What is the SMILES notation for 2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide?

The canonical SMILES for 2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COCC(=O)NC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of 2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide?

The InChIKey is CRAJATKWNOOPSP-VHSKYFHYSA-N. The full InChI is InChI=1S/C70H105ClF3N13O14/c1-17-43(6)60-68(100)83(13)37-58(91)81(11)38-59(92)85(15)54(34-46-22-27-48(71)28-23-46)67(99)82(12)36-55(88)75-49(29-24-45-20-25-47(26-21-45)70(72,73)74)62(94)76-50(32-41(2)3)63(95)78-52(39-101-40-56(89)80-69(8,9)10)65(97)86(16)53(33-42(4)5)64(96)77-51(66(98)87-30-18-19-31-87)35-57(90)84(14)44(7)61(93)79-60/h20-23,25-28,41-44,49-54,60H,17-19,24,29-40H2,1-16H3,(H,75,88)(H,76,94)(H,77,96)(H,78,95)(H,79,93)(H,80,89)/t43-,44-,49-,50-,51-,52-,53-,54+,60-/m0/s1.

What are the key properties of 2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide?

2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide has a molecular weight of 1445.13 g/mol, XLogP of 2.93, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,6S,9S,12S,18R,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-6-yl]methoxy]-N-tert-butylacetamide is sourced from PubChem (CID 156690773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).