(6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

C118H160Cl2N18O18 — CID 159049140

About (6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

(6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (PubChem CID 159049140) has the molecular formula C118H160Cl2N18O18 and a molecular weight of 2189.59 g/mol. Its IUPAC name is (6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.

Molecular Properties

• Compound Name: (6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
• PubChem CID: 159049140
• Molecular Formula: C118H160Cl2N18O18
• Molecular Weight: 2189.59 g/mol
• Exact Mass: 2187.15
• IUPAC Name: (6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CC2CC2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O
• InChI: InChI=1S/2C31H42N4O5.2C28H38ClN5O4/c1-20(2)28-31(39)34-26(19-21-9-10-21)29(37)33-15-5-7-23-6-3-4-8-27(23)40-17-16-32-25(30(38)35-28)18-22-11-13-24(36)14-12-22;1-20(2)18-26-29(37)33-15-7-9-23-8-5-6-10-27(23)40-17-16-32-25(19-22-11-13-24(36)14-12-22)30(38)35-28(21(3)4)31(39)34-26;1-18(2)25-28(37)33-23(17-30)26(35)32-12-6-9-20-8-3-4-11-24(20)38-14-13-31-22(27(36)34-25)16-19-7-5-10-21(29)15-19;1-18(2)25-28(37)33-23(17-30)26(35)32-13-5-7-20-6-3-4-8-24(20)38-15-14-31-22(27(36)34-25)16-19-9-11-21(29)12-10-19/h3-4,6,8,11-14,20-21,25-26,28,32,36H,5,7,9-10,15-19H2,1-2H3,(H,33,37)(H,34,39)(H,35,38);5-14,20-21,25-26,28,32,36H,15-19H2,1-4H3,(H,33,37)(H,34,39)(H,35,38);3-5,7-8,10-11,15,18,22-23,25,31H,6,9,12-14,16-17,30H2,1-2H3,(H,32,35)(H,33,37)(H,34,36);3-4,6,8-12,18,22-23,25,31H,5,7,13-17,30H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/b;9-7+;;/t2*25-,26+,28-;2*22-,23+,25-/m1111/s1
• InChIKey: JXAQVVLBXBVLCT-OQNJMHQTSA-N
• XLogP: 8.38
• TPSA: 526.74 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2189.59
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

The IUPAC name of (6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (CID 159049140) is (6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.

What is the SMILES notation for (6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

The canonical SMILES for (6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2CCCNC(=O)[C@H](CC2CC2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN)NC1=O.

What is the InChIKey of (6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

The InChIKey is JXAQVVLBXBVLCT-OQNJMHQTSA-N. The full InChI is InChI=1S/2C31H42N4O5.2C28H38ClN5O4/c1-20(2)28-31(39)34-26(19-21-9-10-21)29(37)33-15-5-7-23-6-3-4-8-27(23)40-17-16-32-25(30(38)35-28)18-22-11-13-24(36)14-12-22;1-20(2)18-26-29(37)33-15-7-9-23-8-5-6-10-27(23)40-17-16-32-25(19-22-11-13-24(36)14-12-22)30(38)35-28(21(3)4)31(39)34-26;1-18(2)25-28(37)33-23(17-30)26(35)32-12-6-9-20-8-3-4-11-24(20)38-14-13-31-22(27(36)34-25)16-19-7-5-10-21(29)15-19;1-18(2)25-28(37)33-23(17-30)26(35)32-13-5-7-20-6-3-4-8-24(20)38-15-14-31-22(27(36)34-25)16-19-9-11-21(29)12-10-19/h3-4,6,8,11-14,20-21,25-26,28,32,36H,5,7,9-10,15-19H2,1-2H3,(H,33,37)(H,34,39)(H,35,38);5-14,20-21,25-26,28,32,36H,15-19H2,1-4H3,(H,33,37)(H,34,39)(H,35,38);3-5,7-8,10-11,15,18,22-23,25,31H,6,9,12-14,16-17,30H2,1-2H3,(H,32,35)(H,33,37)(H,34,36);3-4,6,8-12,18,22-23,25,31H,5,7,13-17,30H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/b;9-7+;;/t2*25-,26+,28-;2*22-,23+,25-/m1111/s1.

What are the key properties of (6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

(6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione has a molecular weight of 2189.59 g/mol, XLogP of 8.38, 18 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is sourced from PubChem (CID 159049140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).