(2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid

C37H42FN5O5S2 — CID 171077585

About (2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid

(2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid (PubChem CID 171077585) has the molecular formula C37H42FN5O5S2 and a molecular weight of 719.91 g/mol. Its IUPAC name is (2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid
• PubChem CID: 171077585
• Molecular Formula: C37H42FN5O5S2
• Molecular Weight: 719.91 g/mol
• Exact Mass: 719.26
• IUPAC Name: (2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid
• SMILES: C[C@@H](Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)S(=O)c3ccnc(c3)-c3nc2nn3C)c1)C(=O)O
• InChI: InChI=1S/C37H42FN5O5S2/c1-23(34(44)45)18-24-8-6-9-25(19-24)37(4)14-7-13-36(2,3)22-50(47,48)17-12-28-27-11-16-39-30(27)21-29(38)32(28)49(46)26-10-15-40-31(20-26)33-41-35(37)42-43(33)5/h6,8-11,15-16,19-21,23,39H,7,12-14,17-18,22H2,1-5H3,(H,44,45)/t23-,37+,49?/m0/s1
• InChIKey: YMEQMYJHZKEWEE-HHBWBFKHSA-N
• XLogP: 6.40
• TPSA: 147.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.91
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid (CID 171077585) is (2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid is C[C@@H](Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)S(=O)c3ccnc(c3)-c3nc2nn3C)c1)C(=O)O.

What is the InChIKey of (2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid?

The InChIKey is YMEQMYJHZKEWEE-HHBWBFKHSA-N. The full InChI is InChI=1S/C37H42FN5O5S2/c1-23(34(44)45)18-24-8-6-9-25(19-24)37(4)14-7-13-36(2,3)22-50(47,48)17-12-28-27-11-16-39-30(27)21-29(38)32(28)49(46)26-10-15-40-31(20-26)33-41-35(37)42-43(33)5/h6,8-11,15-16,19-21,23,39H,7,12-14,17-18,22H2,1-5H3,(H,44,45)/t23-,37+,49?/m0/s1.

What are the key properties of (2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid?

(2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 719.91 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[(6R)-22-fluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 171077585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).