(2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

C32H26N4O4 — CID 163110562

About (2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

(2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one (PubChem CID 163110562) has the molecular formula C32H26N4O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is (2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one.

Molecular Properties

• Compound Name: (2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
• PubChem CID: 163110562
• Molecular Formula: C32H26N4O4
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.20
• IUPAC Name: (2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
• SMILES: CC(=O)c1cccn1[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
• InChI: InChI=1S/C32H26N4O4/c1-16(37)20-12-7-13-34(20)23-14-24-35-21-10-5-3-8-17(21)26-27-19(15-33-31(27)39)25-18-9-4-6-11-22(18)36(29(25)28(26)35)32(2,40-24)30(23)38/h3-13,23-24,30,38H,14-15H2,1-2H3,(H,33,39)/t23-,24-,30-,32+/m1/s1
• InChIKey: KSMQMQRYODZHPE-YMMDKHRRSA-N
• XLogP: 5.36
• TPSA: 90.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?

The IUPAC name of (2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one (CID 163110562) is (2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one.

What is the SMILES notation for (2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?

The canonical SMILES for (2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one is CC(=O)c1cccn1[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.

What is the InChIKey of (2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?

The InChIKey is KSMQMQRYODZHPE-YMMDKHRRSA-N. The full InChI is InChI=1S/C32H26N4O4/c1-16(37)20-12-7-13-34(20)23-14-24-35-21-10-5-3-8-17(21)26-27-19(15-33-31(27)39)25-18-9-4-6-11-22(18)36(29(25)28(26)35)32(2,40-24)30(23)38/h3-13,23-24,30,38H,14-15H2,1-2H3,(H,33,39)/t23-,24-,30-,32+/m1/s1.

What are the key properties of (2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?

(2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one has a molecular weight of 530.58 g/mol, XLogP of 5.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,6R)-4-(2-acetylpyrrol-1-yl)-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one is sourced from PubChem (CID 163110562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).