(6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide

C119H154FN21O18S — CID 161252370

About (6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide

(6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide (PubChem CID 161252370) has the molecular formula C119H154FN21O18S and a molecular weight of 2217.73 g/mol. Its IUPAC name is (6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide.

Molecular Properties

• Compound Name: (6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide
• PubChem CID: 161252370
• Molecular Formula: C119H154FN21O18S
• Molecular Weight: 2217.73 g/mol
• Exact Mass: 2216.15
• IUPAC Name: (6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide
• SMILES: C[C@@H]1C(=O)N[C@H](Cc2ccc(C#N)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C.C[C@@H]1C(=O)N[C@H](Cc2cscn2)C(=O)NCCCc2ccc(F)cc2OCCN[C@@H](C2CC2)C(=O)N1C.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(C(N)=O)cc2)C(=O)NCCCc2ccccc2O1.[H]/N=C(\N)c1ccc2c(c1)OCCN[C@@H](C1CC1)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc1ccc(C(C)=O)cc1)C(=O)NCCC2
• InChI: InChI=1S/C32H42N6O5.C31H41N5O5.C30H37N5O4.C26H34FN5O4S/c1-19-30(40)37-26(17-21-6-8-22(9-7-21)20(2)39)31(41)36-14-4-5-23-10-13-25(29(33)34)18-27(23)43-16-15-35-28(24-11-12-24)32(42)38(19)3;1-19-18-34-27(23-14-15-23)31(40)36(3)20(2)29(38)35-25(17-21-10-12-24(13-11-21)28(32)37)30(39)33-16-6-8-22-7-4-5-9-26(22)41-19;1-20-28(36)34-25(18-21-9-11-22(19-31)12-10-21)29(37)33-15-5-7-23-6-3-4-8-26(23)39-17-16-32-27(24-13-14-24)30(38)35(20)2;1-16-24(33)31-21(13-20-14-37-15-30-20)25(34)29-9-3-4-17-7-8-19(27)12-22(17)36-11-10-28-23(18-5-6-18)26(35)32(16)2/h6-10,13,18-19,24,26,28,35H,4-5,11-12,14-17H2,1-3H3,(H3,33,34)(H,36,41)(H,37,40);4-5,7,9-13,19-20,23,25,27,34H,6,8,14-18H2,1-3H3,(H2,32,37)(H,33,39)(H,35,38);3-4,6,8-12,20,24-25,27,32H,5,7,13-18H2,1-2H3,(H,33,37)(H,34,36);7-8,12,14-16,18,21,23,28H,3-6,9-11,13H2,1-2H3,(H,29,34)(H,31,33)/t19-,26-,28+;19-,20-,25-,27+;20-,25-,27+;16-,21-,23+/m1111/s1
• InChIKey: VBLAGOPPPMPTQF-VDPAKKNJSA-N
• XLogP: 6.72
• TPSA: 545.79 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2217.73
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide?

The IUPAC name of (6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide (CID 161252370) is (6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide.

What is the SMILES notation for (6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide?

The canonical SMILES for (6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide is C[C@@H]1C(=O)N[C@H](Cc2ccc(C#N)cc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C.C[C@@H]1C(=O)N[C@H](Cc2cscn2)C(=O)NCCCc2ccc(F)cc2OCCN[C@@H](C2CC2)C(=O)N1C.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(C(N)=O)cc2)C(=O)NCCCc2ccccc2O1.[H]/N=C(\N)c1ccc2c(c1)OCCN[C@@H](C1CC1)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc1ccc(C(C)=O)cc1)C(=O)NCCC2.

What is the InChIKey of (6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide?

The InChIKey is VBLAGOPPPMPTQF-VDPAKKNJSA-N. The full InChI is InChI=1S/C32H42N6O5.C31H41N5O5.C30H37N5O4.C26H34FN5O4S/c1-19-30(40)37-26(17-21-6-8-22(9-7-21)20(2)39)31(41)36-14-4-5-23-10-13-25(29(33)34)18-27(23)43-16-15-35-28(24-11-12-24)32(42)38(19)3;1-19-18-34-27(23-14-15-23)31(40)36(3)20(2)29(38)35-25(17-21-10-12-24(13-11-21)28(32)37)30(39)33-16-6-8-22-7-4-5-9-26(22)41-19;1-20-28(36)34-25(18-21-9-11-22(19-31)12-10-21)29(37)33-15-5-7-23-6-3-4-8-26(23)39-17-16-32-27(24-13-14-24)30(38)35(20)2;1-16-24(33)31-21(13-20-14-37-15-30-20)25(34)29-9-3-4-17-7-8-19(27)12-22(17)36-11-10-28-23(18-5-6-18)26(35)32(16)2/h6-10,13,18-19,24,26,28,35H,4-5,11-12,14-17H2,1-3H3,(H3,33,34)(H,36,41)(H,37,40);4-5,7,9-13,19-20,23,25,27,34H,6,8,14-18H2,1-3H3,(H2,32,37)(H,33,39)(H,35,38);3-4,6,8-12,20,24-25,27,32H,5,7,13-18H2,1-2H3,(H,33,37)(H,34,36);7-8,12,14-16,18,21,23,28H,3-6,9-11,13H2,1-2H3,(H,29,34)(H,31,33)/t19-,26-,28+;19-,20-,25-,27+;20-,25-,27+;16-,21-,23+/m1111/s1.

What are the key properties of (6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide?

(6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide has a molecular weight of 2217.73 g/mol, XLogP of 6.72, 15 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12R)-12-[(4-acetylphenyl)methyl]-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-21-carboximidamide;4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzonitrile;(6S,9R,12R)-6-cyclopropyl-21-fluoro-8,9-dimethyl-12-(1,3-thiazol-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]benzamide is sourced from PubChem (CID 161252370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).