(7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one

C33H50N4O4 — CID 167561122

About (7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one

(7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one (PubChem CID 167561122) has the molecular formula C33H50N4O4 and a molecular weight of 566.79 g/mol. Its IUPAC name is (7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one.

Molecular Properties

• Compound Name: (7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
• PubChem CID: 167561122
• Molecular Formula: C33H50N4O4
• Molecular Weight: 566.79 g/mol
• Exact Mass: 566.38
• IUPAC Name: (7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
• SMILES: CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(NCC(C)C)cc(c31)CCCCCCCCCCCO2
• InChI: InChI=1S/C33H50N4O4/c1-5-28(39)33-29-16-17-36(33)30(40)22-37-32-25(15-13-11-9-7-6-8-10-12-14-18-41-29)19-26(34-21-23(2)3)20-27(32)31(35-37)24(4)38/h19-20,23,29,33-34H,5-18,21-22H2,1-4H3/t29-,33-/m1/s1
• InChIKey: KIXIRFRPMFZHNO-CYTLCNBWSA-N
• XLogP: 6.34
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.79
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one?

The IUPAC name of (7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one (CID 167561122) is (7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one.

What is the SMILES notation for (7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one?

The canonical SMILES for (7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one is CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(NCC(C)C)cc(c31)CCCCCCCCCCCO2.

What is the InChIKey of (7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one?

The InChIKey is KIXIRFRPMFZHNO-CYTLCNBWSA-N. The full InChI is InChI=1S/C33H50N4O4/c1-5-28(39)33-29-16-17-36(33)30(40)22-37-32-25(15-13-11-9-7-6-8-10-12-14-18-41-29)19-26(34-21-23(2)3)20-27(32)31(35-37)24(4)38/h19-20,23,29,33-34H,5-18,21-22H2,1-4H3/t29-,33-/m1/s1.

What are the key properties of (7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one?

(7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one has a molecular weight of 566.79 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one is sourced from PubChem (CID 167561122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).