(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid

C44H47N3O5S — CID 118319790

About (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid (PubChem CID 118319790) has the molecular formula C44H47N3O5S and a molecular weight of 729.94 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid
• PubChem CID: 118319790
• Molecular Formula: C44H47N3O5S
• Molecular Weight: 729.94 g/mol
• Exact Mass: 729.32
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid
• SMILES: Cc1cc2nc3sc2c(c1[C@H](OC(C)(C)C)C(=O)O)-c1ccc2c(c1)C(CCCC[C@H](C)Oc1c(ccc4c1c(C)nn4C)-c1cccc-3c1)CCO2
• InChI: InChI=1S/C44H47N3O5S/c1-24-21-33-41-38(36(24)40(43(48)49)52-44(4,5)6)29-15-18-35-32(23-29)27(19-20-50-35)12-9-8-11-25(2)51-39-31(16-17-34-37(39)26(3)46-47(34)7)28-13-10-14-30(22-28)42(45-33)53-41/h10,13-18,21-23,25,27,40H,8-9,11-12,19-20H2,1-7H3,(H,48,49)/t25-,27?,40-/m0/s1
• InChIKey: PYZKIQCGPWSTRY-JMFSGINVSA-N
• XLogP: 10.95
• TPSA: 95.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.94
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid (CID 118319790) is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid is Cc1cc2nc3sc2c(c1[C@H](OC(C)(C)C)C(=O)O)-c1ccc2c(c1)C(CCCC[C@H](C)Oc1c(ccc4c1c(C)nn4C)-c1cccc-3c1)CCO2.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid?

The InChIKey is PYZKIQCGPWSTRY-JMFSGINVSA-N. The full InChI is InChI=1S/C44H47N3O5S/c1-24-21-33-41-38(36(24)40(43(48)49)52-44(4,5)6)29-15-18-35-32(23-29)27(19-20-50-35)12-9-8-11-25(2)51-39-31(16-17-34-37(39)26(3)46-47(34)7)28-13-10-14-30(22-28)42(45-33)53-41/h10,13-18,21-23,25,27,40H,8-9,11-12,19-20H2,1-7H3,(H,48,49)/t25-,27?,40-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid?

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid has a molecular weight of 729.94 g/mol, XLogP of 10.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(25S)-4,19,21,25-tetramethyl-24,33-dioxa-8-thia-19,20,40-triazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),10,12,14(39),15(23),16,18(22),20,34(38),35-tetradecaen-3-yl]acetic acid is sourced from PubChem (CID 118319790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).