(3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone

C113H157N21O21 — CID 164981882

IUPAC(3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone
SMILESC[C@H]1NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCNC(=O)[C@@H](CN)NC1=O.C[C@H]1NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCNC(=O)[C@@H](CN)NC1=O.C[C@H]1NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)(C)C)NC(=O)CCCNC(=O)[C@@H](CN)NC1=O
InChIInChI=1S/C39H55N7O7.C38H53N7O7.C36H49N7O7/c1-24-34(49)44-30(22-40)35(50)41-19-11-6-5-10-14-32(48)45-33(39(2,3)4)38(53)46-23-28(47)21-31(46)37(52)43-29(36(51)42-24)20-25-15-17-27(18-16-25)26-12-8-7-9-13-26;1-23-33(48)43-29(21-39)34(49)40-18-10-6-9-13-31(47)44-32(38(2,3)4)37(52)45-22-27(46)20-30(45)36(51)42-28(35(50)41-23)19-24-14-16-26(17-15-24)25-11-7-5-8-12-25;1-21-31(46)41-27(19-37)32(47)38-16-8-11-29(45)42-30(36(2,3)4)35(50)43-20-25(44)18-28(43)34(49)40-26(33(48)39-21)17-22-12-14-24(15-13-22)23-9-6-5-7-10-23/h7-9,12-13,15-18,24,28-31,33,47H,5-6,10-11,14,19-23,40H2,1-4H3,(H,41,50)(H,42,51)(H,43,52)(H,44,49)(H,45,48);5,7-8,11-12,14-17,23,27-30,32,46H,6,9-10,13,18-22,39H2,1-4H3,(H,40,49)(H,41,50)(H,42,51)(H,43,48)(H,44,47);5-7,9-10,12-15,21,25-28,30,44H,8,11,16-20,37H2,1-4H3,(H,38,47)(H,39,48)(H,40,49)(H,41,46)(H,42,45)/t24-,28-,29-,30-,31+,33-;23-,27-,28-,29-,30+,32-;21-,25-,26-,27-,28+,30-/m111/s1
InChIKeyFPOGKLCIFZUXBE-SFDOYYFMSA-N
MW2145.62 g/mol
LogP1.15
Rot. Bonds12

About (3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone

(3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone (PubChem CID 164981882) has the molecular formula C113H157N21O21 and a molecular weight of 2145.62 g/mol. Its IUPAC name is (3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone.

Molecular Properties

Compound Name(3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone
PubChem CID164981882
Molecular FormulaC113H157N21O21
Molecular Weight2145.62 g/mol
Exact Mass2144.19
IUPAC Name(3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone
SMILESC[C@H]1NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCNC(=O)[C@@H](CN)NC1=O.C[C@H]1NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCNC(=O)[C@@H](CN)NC1=O.C[C@H]1NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)(C)C)NC(=O)CCCNC(=O)[C@@H](CN)NC1=O
InChIInChI=1S/C39H55N7O7.C38H53N7O7.C36H49N7O7/c1-24-34(49)44-30(22-40)35(50)41-19-11-6-5-10-14-32(48)45-33(39(2,3)4)38(53)46-23-28(47)21-31(46)37(52)43-29(36(51)42-24)20-25-15-17-27(18-16-25)26-12-8-7-9-13-26;1-23-33(48)43-29(21-39)34(49)40-18-10-6-9-13-31(47)44-32(38(2,3)4)37(52)45-22-27(46)20-30(45)36(51)42-28(35(50)41-23)19-24-14-16-26(17-15-24)25-11-7-5-8-12-25;1-21-31(46)41-27(19-37)32(47)38-16-8-11-29(45)42-30(36(2,3)4)35(50)43-20-25(44)18-28(43)34(49)40-26(33(48)39-21)17-22-12-14-24(15-13-22)23-9-6-5-7-10-23/h7-9,12-13,15-18,24,28-31,33,47H,5-6,10-11,14,19-23,40H2,1-4H3,(H,41,50)(H,42,51)(H,43,52)(H,44,49)(H,45,48);5,7-8,11-12,14-17,23,27-30,32,46H,6,9-10,13,18-22,39H2,1-4H3,(H,40,49)(H,41,50)(H,42,51)(H,43,48)(H,44,47);5-7,9-10,12-15,21,25-28,30,44H,8,11,16-20,37H2,1-4H3,(H,38,47)(H,39,48)(H,40,49)(H,41,46)(H,42,45)/t24-,28-,29-,30-,31+,33-;23-,27-,28-,29-,30+,32-;21-,25-,26-,27-,28+,30-/m111/s1
InChIKeyFPOGKLCIFZUXBE-SFDOYYFMSA-N
XLogP1.15
TPSA636.18 Ų
H-Bond Donors21
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002145.62
LogP ≤ 51.15
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1024

Analyze (3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone?
The IUPAC name of (3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone (CID 164981882) is (3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone.
What is the SMILES notation for (3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone?
The canonical SMILES for (3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone is C[C@H]1NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCNC(=O)[C@@H](CN)NC1=O.C[C@H]1NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCNC(=O)[C@@H](CN)NC1=O.C[C@H]1NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)(C)C)NC(=O)CCCNC(=O)[C@@H](CN)NC1=O.
What is the InChIKey of (3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone?
The InChIKey is FPOGKLCIFZUXBE-SFDOYYFMSA-N. The full InChI is InChI=1S/C39H55N7O7.C38H53N7O7.C36H49N7O7/c1-24-34(49)44-30(22-40)35(50)41-19-11-6-5-10-14-32(48)45-33(39(2,3)4)38(53)46-23-28(47)21-31(46)37(52)43-29(36(51)42-24)20-25-15-17-27(18-16-25)26-12-8-7-9-13-26;1-23-33(48)43-29(21-39)34(49)40-18-10-6-9-13-31(47)44-32(38(2,3)4)37(52)45-22-27(46)20-30(45)36(51)42-28(35(50)41-23)19-24-14-16-26(17-15-24)25-11-7-5-8-12-25;1-21-31(46)41-27(19-37)32(47)38-16-8-11-29(45)42-30(36(2,3)4)35(50)43-20-25(44)18-28(43)34(49)40-26(33(48)39-21)17-22-12-14-24(15-13-22)23-9-6-5-7-10-23/h7-9,12-13,15-18,24,28-31,33,47H,5-6,10-11,14,19-23,40H2,1-4H3,(H,41,50)(H,42,51)(H,43,52)(H,44,49)(H,45,48);5,7-8,11-12,14-17,23,27-30,32,46H,6,9-10,13,18-22,39H2,1-4H3,(H,40,49)(H,41,50)(H,42,51)(H,43,48)(H,44,47);5-7,9-10,12-15,21,25-28,30,44H,8,11,16-20,37H2,1-4H3,(H,38,47)(H,39,48)(H,40,49)(H,41,46)(H,42,45)/t24-,28-,29-,30-,31+,33-;23-,27-,28-,29-,30+,32-;21-,25-,26-,27-,28+,30-/m111/s1.
What are the key properties of (3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone?
(3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone has a molecular weight of 2145.62 g/mol, XLogP of 1.15, 12 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone is sourced from PubChem (CID 164981882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).