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

C37H55N3O4 — CID 167538152

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

(7R,28S)-25-acetyl-22-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one (PubChem CID 167538152) has the molecular formula C37H55N3O4 and a molecular weight of 605.86 g/mol. Its IUPAC name is (7R,28S)-25-acetyl-22-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
• PubChem CID: 167538152
• Molecular Formula: C37H55N3O4
• Molecular Weight: 605.86 g/mol
• Exact Mass: 605.42
• IUPAC Name: (7R,28S)-25-acetyl-22-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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)Cn1cc(C(C)=O)c3cc(NCC4CCCCC4)cc(c31)CCCCCCCCCCCO2
• InChI: InChI=1S/C37H55N3O4/c1-3-33(42)37-34-19-20-40(37)35(43)26-39-25-32(27(2)41)31-23-30(38-24-28-16-12-11-13-17-28)22-29(36(31)39)18-14-9-7-5-4-6-8-10-15-21-44-34/h22-23,25,28,34,37-38H,3-21,24,26H2,1-2H3/t34-,37-/m1/s1
• InChIKey: OTRSZDQJSGJFCF-ZLHGTEGGSA-N
• XLogP: 7.87
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.86
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R,28S)-25-acetyl-22-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one (CID 167538152) is (7R,28S)-25-acetyl-22-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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)Cn1cc(C(C)=O)c3cc(NCC4CCCCC4)cc(c31)CCCCCCCCCCCO2.

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

The InChIKey is OTRSZDQJSGJFCF-ZLHGTEGGSA-N. The full InChI is InChI=1S/C37H55N3O4/c1-3-33(42)37-34-19-20-40(37)35(43)26-39-25-32(27(2)41)31-23-30(38-24-28-16-12-11-13-17-28)22-29(36(31)39)18-14-9-7-5-4-6-8-10-15-21-44-34/h22-23,25,28,34,37-38H,3-21,24,26H2,1-2H3/t34-,37-/m1/s1.

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

(7R,28S)-25-acetyl-22-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one has a molecular weight of 605.86 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,28S)-25-acetyl-22-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one is sourced from PubChem (CID 167538152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).