(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid

C42H51N5O4S — CID 118319754

About (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid (PubChem CID 118319754) has the molecular formula C42H51N5O4S and a molecular weight of 721.97 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid
• PubChem CID: 118319754
• Molecular Formula: C42H51N5O4S
• Molecular Weight: 721.97 g/mol
• Exact Mass: 721.37
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid
• SMILES: Cc1cc2nc3sc2c(c1[C@H](OC(C)(C)C)C(=O)O)-c1ccc2c(c1)C(CCCC(C)CC1CN(C)CCN1c1nn(C)c4ccc-3cc14)CCO2
• InChI: InChI=1S/C42H51N5O4S/c1-24-9-8-10-26-15-18-50-34-14-12-27(21-30(26)34)36-35(37(41(48)49)51-42(3,4)5)25(2)20-32-38(36)52-40(43-32)28-11-13-33-31(22-28)39(44-46(33)7)47-17-16-45(6)23-29(47)19-24/h11-14,20-22,24,26,29,37H,8-10,15-19,23H2,1-7H3,(H,48,49)/t24?,26?,29?,37-/m0/s1
• InChIKey: NAZBITDGTTWMBQ-HNNKODANSA-N
• XLogP: 8.96
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.97
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid (CID 118319754) is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid is Cc1cc2nc3sc2c(c1[C@H](OC(C)(C)C)C(=O)O)-c1ccc2c(c1)C(CCCC(C)CC1CN(C)CCN1c1nn(C)c4ccc-3cc14)CCO2.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid?

The InChIKey is NAZBITDGTTWMBQ-HNNKODANSA-N. The full InChI is InChI=1S/C42H51N5O4S/c1-24-9-8-10-26-15-18-50-34-14-12-27(21-30(26)34)36-35(37(41(48)49)51-42(3,4)5)25(2)20-32-38(36)52-40(43-32)28-11-13-33-31(22-28)39(44-46(33)7)47-17-16-45(6)23-29(47)19-24/h11-14,20-22,24,26,29,37H,8-10,15-19,23H2,1-7H3,(H,48,49)/t24?,26?,29?,37-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid?

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid has a molecular weight of 721.97 g/mol, XLogP of 8.96, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(4,14,20,24-tetramethyl-31-oxa-8-thia-14,15,17,20,39-pentazaoctacyclo[26.6.2.210,13.16,9.02,7.012,16.017,22.032,36]nonatriaconta-1(35),2,4,6,9(39),10,12,15,32(36),33,37-undecaen-3-yl)acetic acid is sourced from PubChem (CID 118319754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).