propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate

C49H71F4N5O14 — CID 135746438

About propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate

propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate (PubChem CID 135746438) has the molecular formula C49H71F4N5O14 and a molecular weight of 1030.12 g/mol. Its IUPAC name is propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate
• PubChem CID: 135746438
• Molecular Formula: C49H71F4N5O14
• Molecular Weight: 1030.12 g/mol
• Exact Mass: 1029.49
• IUPAC Name: propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)C(F)(F)C(F)(F)C(=O)OC(C)C)[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(=O)[C@@H](C(C)C)OC(=O)C[C@H]1O
• InChI: InChI=1S/C49H71F4N5O14/c1-13-27(8)37-35(59)23-36(60)72-40(25(4)5)39(61)28(9)41(62)54-32(21-24(2)3)43(64)58-20-14-15-33(58)44(65)57(11)34(22-30-16-18-31(69-12)19-17-30)45(66)71-29(10)38(42(63)55-37)56-46(67)48(50,51)49(52,53)47(68)70-26(6)7/h16-19,24-29,32-35,37-38,40,59H,13-15,20-23H2,1-12H3,(H,54,62)(H,55,63)(H,56,67)/t27-,28-,29-,32+,33-,34-,35+,37+,38-,40+/m0/s1
• InChIKey: SRUPESYWTFGBLO-TUYYYKRFSA-N
• XLogP: 3.29
• TPSA: 253.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.12
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate?

The IUPAC name of propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate (CID 135746438) is propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate.

What is the SMILES notation for propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate?

The canonical SMILES for propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)C(F)(F)C(F)(F)C(=O)OC(C)C)[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(=O)[C@@H](C(C)C)OC(=O)C[C@H]1O.

What is the InChIKey of propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate?

The InChIKey is SRUPESYWTFGBLO-TUYYYKRFSA-N. The full InChI is InChI=1S/C49H71F4N5O14/c1-13-27(8)37-35(59)23-36(60)72-40(25(4)5)39(61)28(9)41(62)54-32(21-24(2)3)43(64)58-20-14-15-33(58)44(65)57(11)34(22-30-16-18-31(69-12)19-17-30)45(66)71-29(10)38(42(63)55-37)56-46(67)48(50,51)49(52,53)47(68)70-26(6)7/h16-19,24-29,32-35,37-38,40,59H,13-15,20-23H2,1-12H3,(H,54,62)(H,55,63)(H,56,67)/t27-,28-,29-,32+,33-,34-,35+,37+,38-,40+/m0/s1.

What are the key properties of propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate?

propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate has a molecular weight of 1030.12 g/mol, XLogP of 3.29, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoate is sourced from PubChem (CID 135746438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).