(6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

C32H41ClN4O5 — CID 90837148

About (6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

(6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (PubChem CID 90837148) has the molecular formula C32H41ClN4O5 and a molecular weight of 597.16 g/mol. Its IUPAC name is (6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-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: (6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
• PubChem CID: 90837148
• Molecular Formula: C32H41ClN4O5
• Molecular Weight: 597.16 g/mol
• Exact Mass: 596.28
• IUPAC Name: (6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
• SMILES: CN1C(=O)[C@H](C2CCCCC2)NCCOc2ccccc2C=CCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]1CO
• InChI: InChI=1S/C32H41ClN4O5/c1-37-27(21-38)31(40)36-26(20-22-13-15-25(33)16-14-22)30(39)35-17-7-11-23-8-5-6-12-28(23)42-19-18-34-29(32(37)41)24-9-3-2-4-10-24/h5-8,11-16,24,26-27,29,34,38H,2-4,9-10,17-21H2,1H3,(H,35,39)(H,36,40)/t26-,27+,29+/m1/s1
• InChIKey: ISEMOGOWTCFUGI-XQFUHLNNSA-N
• XLogP: 2.95
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.16
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-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 (6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (CID 90837148) is (6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-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 (6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-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 (6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is CN1C(=O)[C@H](C2CCCCC2)NCCOc2ccccc2C=CCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]1CO.

What is the InChIKey of (6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

The InChIKey is ISEMOGOWTCFUGI-XQFUHLNNSA-N. The full InChI is InChI=1S/C32H41ClN4O5/c1-37-27(21-38)31(40)36-26(20-22-13-15-25(33)16-14-22)30(39)35-17-7-11-23-8-5-6-12-28(23)42-19-18-34-29(32(37)41)24-9-3-2-4-10-24/h5-8,11-16,24,26-27,29,34,38H,2-4,9-10,17-21H2,1H3,(H,35,39)(H,36,40)/t26-,27+,29+/m1/s1.

What are the key properties of (6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

(6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-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 597.16 g/mol, XLogP of 2.95, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-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 90837148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).