(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid

C39H50N4O5 — CID 86578096

About (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid (PubChem CID 86578096) has the molecular formula C39H50N4O5 and a molecular weight of 654.85 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid
• PubChem CID: 86578096
• Molecular Formula: C39H50N4O5
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.38
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid
• SMILES: Cc1ccc2c(c1)-c1cccc(c1)-c1cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(n3n1)N1CCC(C)(CC1)OCCCCC[C@H](C)O2
• InChI: InChI=1S/C39H50N4O5/c1-25-15-16-32-30(22-25)28-13-11-14-29(23-28)31-24-33-40-27(3)34(35(37(44)45)48-38(4,5)6)36(43(33)41-31)42-19-17-39(7,18-20-42)46-21-10-8-9-12-26(2)47-32/h11,13-16,22-24,26,35H,8-10,12,17-21H2,1-7H3,(H,44,45)/t26-,35-/m0/s1
• InChIKey: YOXXPKXSWXGCKD-CYFIQEHSSA-N
• XLogP: 8.34
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	8.34
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-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid (CID 86578096) is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid is Cc1ccc2c(c1)-c1cccc(c1)-c1cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(n3n1)N1CCC(C)(CC1)OCCCCC[C@H](C)O2.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid?

The InChIKey is YOXXPKXSWXGCKD-CYFIQEHSSA-N. The full InChI is InChI=1S/C39H50N4O5/c1-25-15-16-32-30(22-25)28-13-11-14-29(23-28)31-24-33-40-27(3)34(35(37(44)45)48-38(4,5)6)36(43(33)41-31)42-19-17-39(7,18-20-42)46-21-10-8-9-12-26(2)47-32/h11,13-16,22-24,26,35H,8-10,12,17-21H2,1-7H3,(H,44,45)/t26-,35-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid?

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid has a molecular weight of 654.85 g/mol, XLogP of 8.34, 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-[(22S)-4,17,22,29-tetramethyl-21,28-dioxa-1,5,7,8-tetrazahexacyclo[27.2.2.16,9.110,14.02,7.015,20]pentatriaconta-2,4,6(35),8,10,12,14(34),15(20),16,18-decaen-3-yl]acetic acid is sourced from PubChem (CID 86578096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).