(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C32H40ClN5O4S — CID 59277940

About (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 59277940) has the molecular formula C32H40ClN5O4S and a molecular weight of 626.22 g/mol. Its IUPAC name is (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 59277940
• Molecular Formula: C32H40ClN5O4S
• Molecular Weight: 626.22 g/mol
• Exact Mass: 625.25
• IUPAC Name: (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CCc2nccs2)NC1=O
• InChI: InChI=1S/C32H40ClN5O4S/c1-21(2)29-32(41)37-25(12-13-28-35-16-18-43-28)30(39)36-14-6-9-23-8-3-4-11-27(23)42-17-15-34-26(31(40)38-29)20-22-7-5-10-24(33)19-22/h3-5,7-8,10-11,16,18-19,21,25-26,29,34H,6,9,12-15,17,20H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/t25-,26+,29+/m0/s1
• InChIKey: PTUSLTISRVUMDD-IWVFXYMLSA-N
• XLogP: 3.70
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.22
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 59277940) is (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-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 (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CCc2nccs2)NC1=O.

What is the InChIKey of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is PTUSLTISRVUMDD-IWVFXYMLSA-N. The full InChI is InChI=1S/C32H40ClN5O4S/c1-21(2)29-32(41)37-25(12-13-28-35-16-18-43-28)30(39)36-14-6-9-23-8-3-4-11-27(23)42-17-15-34-26(31(40)38-29)20-22-7-5-10-24(33)19-22/h3-5,7-8,10-11,16,18-19,21,25-26,29,34H,6,9,12-15,17,20H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/t25-,26+,29+/m0/s1.

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

(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-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 626.22 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-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 59277940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).