(4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C31H43FN4O5 — CID 59277961

About (4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 59277961) has the molecular formula C31H43FN4O5 and a molecular weight of 570.71 g/mol. Its IUPAC name is (4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 59277961
• Molecular Formula: C31H43FN4O5
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.32
• IUPAC Name: (4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2ccccc2CCCNC1=O
• InChI: InChI=1S/C31H43FN4O5/c1-5-9-24-29(38)33-15-8-11-22-10-6-7-12-27(22)41-18-20(4)34-25(17-21-13-14-26(37)23(32)16-21)30(39)36-28(19(2)3)31(40)35-24/h6-7,10,12-14,16,19-20,24-25,28,34,37H,5,8-9,11,15,17-18H2,1-4H3,(H,33,38)(H,35,40)(H,36,39)/t20-,24-,25+,28+/m0/s1
• InChIKey: YVHJLADBACJHQL-NTLIZPEUSA-N
• XLogP: 2.99
• TPSA: 128.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 59277961) is (4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-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 (4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2ccccc2CCCNC1=O.

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

The InChIKey is YVHJLADBACJHQL-NTLIZPEUSA-N. The full InChI is InChI=1S/C31H43FN4O5/c1-5-9-24-29(38)33-15-8-11-22-10-6-7-12-27(22)41-18-20(4)34-25(17-21-13-14-26(37)23(32)16-21)30(39)36-28(19(2)3)31(40)35-24/h6-7,10,12-14,16,19-20,24-25,28,34,37H,5,8-9,11,15,17-18H2,1-4H3,(H,33,38)(H,35,40)(H,36,39)/t20-,24-,25+,28+/m0/s1.

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

(4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-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 570.71 g/mol, XLogP of 2.99, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-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 59277961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).