(3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid

C32H34N4O4S — CID 135926403

About (3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid

(3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid (PubChem CID 135926403) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is (3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid
• PubChem CID: 135926403
• Molecular Formula: C32H34N4O4S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.23
• IUPAC Name: (3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid
• SMILES: CC(C)[C@@H]1Nc2nc(cs2)CCCCc2ccc3nc(-c4ccccc4)cc(c3c2)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
• InChI: InChI=1S/C32H34N4O4S/c1-19(2)29-30(37)36-17-23(15-27(36)31(38)39)40-28-16-26(21-9-4-3-5-10-21)34-25-13-12-20(14-24(25)28)8-6-7-11-22-18-41-32(33-22)35-29/h3-5,9-10,12-14,16,18-19,23,27,29H,6-8,11,15,17H2,1-2H3,(H,33,35)(H,38,39)/t23-,27+,29+/m1/s1
• InChIKey: WMNHVRRSLDIRJR-OVTKCHPXSA-N
• XLogP: 5.81
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid?

The IUPAC name of (3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid (CID 135926403) is (3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid.

What is the SMILES notation for (3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid?

The canonical SMILES for (3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid is CC(C)[C@@H]1Nc2nc(cs2)CCCCc2ccc3nc(-c4ccccc4)cc(c3c2)O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O.

What is the InChIKey of (3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid?

The InChIKey is WMNHVRRSLDIRJR-OVTKCHPXSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-19(2)29-30(37)36-17-23(15-27(36)31(38)39)40-28-16-26(21-9-4-3-5-10-21)34-25-13-12-20(14-24(25)28)8-6-7-11-22-18-41-32(33-22)35-29/h3-5,9-10,12-14,16,18-19,23,27,29H,6-8,11,15,17H2,1-2H3,(H,33,35)(H,38,39)/t23-,27+,29+/m1/s1.

What are the key properties of (3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid?

(3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid has a molecular weight of 570.72 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S)-7-oxo-23-phenyl-8-propan-2-yl-2-oxa-11-thia-6,9,22,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,18(26),19,21(25),22-heptaene-5-carboxylic acid is sourced from PubChem (CID 135926403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).