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

C73H119ClF3N13O15 — CID 171917853

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

2-[[(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide (PubChem CID 171917853) has the molecular formula C73H119ClF3N13O15 and a molecular weight of 1511.28 g/mol. Its IUPAC name is 2-[[(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide.

Molecular Properties

• Compound Name: 2-[[(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide
• PubChem CID: 171917853
• Molecular Formula: C73H119ClF3N13O15
• Molecular Weight: 1511.28 g/mol
• Exact Mass: 1509.86
• IUPAC Name: 2-[[(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CC(C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](COCC(=O)NC(C)(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](COCCC(C)C)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C73H119ClF3N13O15/c1-22-47(8)62-69(102)84(16)39-60(94)82(14)40-61(95)86(18)56(42-104-33-30-44(2)3)66(99)83(15)38-57(91)78-51(29-27-48-26-28-49(50(74)36-48)73(75,76)77)65(98)88(20)55(41-105-43-58(92)80-71(9,10)11)64(97)81-72(12,13)70(103)89(21)53(35-46(6)7)67(100)87(19)54(68(101)90-31-24-23-25-32-90)37-59(93)85(17)52(34-45(4)5)63(96)79-62/h26,28,36,44-47,51-56,62H,22-25,27,29-35,37-43H2,1-21H3,(H,78,91)(H,79,96)(H,80,92)(H,81,97)/t47-,51-,52-,53-,54?,55-,56-,62-/m0/s1
• InChIKey: ROWWMJUMGXCEID-QAIJSOJVSA-N
• XLogP: 4.21
• TPSA: 317.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1511.28
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide (CID 171917853) is 2-[[(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide.

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

The canonical SMILES for 2-[[(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CC(C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](COCC(=O)NC(C)(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](COCCC(C)C)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

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

The InChIKey is ROWWMJUMGXCEID-QAIJSOJVSA-N. The full InChI is InChI=1S/C73H119ClF3N13O15/c1-22-47(8)62-69(102)84(16)39-60(94)82(14)40-61(95)86(18)56(42-104-33-30-44(2)3)66(99)83(15)38-57(91)78-51(29-27-48-26-28-49(50(74)36-48)73(75,76)77)65(98)88(20)55(41-105-43-58(92)80-71(9,10)11)64(97)81-72(12,13)70(103)89(21)53(35-46(6)7)67(100)87(19)54(68(101)90-31-24-23-25-32-90)37-59(93)85(17)52(34-45(4)5)63(96)79-62/h26,28,36,44-47,51-56,62H,22-25,27,29-35,37-43H2,1-21H3,(H,78,91)(H,79,96)(H,80,92)(H,81,97)/t47-,51-,52-,53-,54?,55-,56-,62-/m0/s1.

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

2-[[(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide has a molecular weight of 1511.28 g/mol, XLogP of 4.21, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide is sourced from PubChem (CID 171917853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).