(6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C61H83ClN8O8 — CID 162263515

About (6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 162263515) has the molecular formula C61H83ClN8O8 and a molecular weight of 1091.84 g/mol. Its IUPAC name is (6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 162263515
• Molecular Formula: C61H83ClN8O8
• Molecular Weight: 1091.84 g/mol
• Exact Mass: 1090.60
• IUPAC Name: (6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CCC(C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)N(C)C1=O.Cc1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3ccccc3CCCNC2=O)cc1
• InChI: InChI=1S/C31H42N4O4.C30H41ClN4O4/c1-20-11-13-23(14-12-20)18-26-30(37)32-17-7-9-24-8-5-6-10-27(24)39-21(2)19-33-28(25-15-16-25)31(38)35(4)22(3)29(36)34-26;1-5-20(2)27-30(38)35(4)21(3)28(36)34-25(19-22-12-14-24(31)15-13-22)29(37)33-16-8-10-23-9-6-7-11-26(23)39-18-17-32-27/h5-6,8,10-14,21-22,25-26,28,33H,7,9,15-19H2,1-4H3,(H,32,37)(H,34,36);6-7,9,11-15,20-21,25,27,32H,5,8,10,16-19H2,1-4H3,(H,33,37)(H,34,36)/t21-,22-,26-,28+;20?,21-,25-,27+/m11/s1
• InChIKey: ZZOURKRRPDLTOA-ROYJPELUSA-N
• XLogP: 6.13
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.84
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The IUPAC name of (6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 162263515) is (6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

What is the SMILES notation for (6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CCC(C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)N(C)C1=O.Cc1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3ccccc3CCCNC2=O)cc1.

What is the InChIKey of (6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is ZZOURKRRPDLTOA-ROYJPELUSA-N. The full InChI is InChI=1S/C31H42N4O4.C30H41ClN4O4/c1-20-11-13-23(14-12-20)18-26-30(37)32-17-7-9-24-8-5-6-10-27(24)39-21(2)19-33-28(25-15-16-25)31(38)35(4)22(3)29(36)34-26;1-5-20(2)27-30(38)35(4)21(3)28(36)34-25(19-22-12-14-24(31)15-13-22)29(37)33-16-8-10-23-9-6-7-11-26(23)39-18-17-32-27/h5-6,8,10-14,21-22,25-26,28,33H,7,9,15-19H2,1-4H3,(H,32,37)(H,34,36);6-7,9,11-15,20-21,25,27,32H,5,8,10,16-19H2,1-4H3,(H,33,37)(H,34,36)/t21-,22-,26-,28+;20?,21-,25-,27+/m11/s1.

What are the key properties of (6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 1091.84 g/mol, XLogP of 6.13, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 162263515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).