(10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione

C31H40N6O7S — CID 162634484

About (10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione

(10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione (PubChem CID 162634484) has the molecular formula C31H40N6O7S and a molecular weight of 640.76 g/mol. Its IUPAC name is (10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione.

Molecular Properties

• Compound Name: (10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
• PubChem CID: 162634484
• Molecular Formula: C31H40N6O7S
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.27
• IUPAC Name: (10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
• SMILES: COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)CCS(=O)(=O)c1ccccc1)CCCNC2=O
• InChI: InChI=1S/C31H40N6O7S/c1-21(2)29-30-33-22(3)35-37(30)16-17-44-26-19-23(11-12-25(26)43-4)31(40)32-14-8-15-36(20-27(38)34-29)28(39)13-18-45(41,42)24-9-6-5-7-10-24/h5-7,9-12,19,21,29H,8,13-18,20H2,1-4H3,(H,32,40)(H,34,38)/t29-/m0/s1
• InChIKey: UFBOXGRKNHUIBN-LJAQVGFWSA-N
• XLogP: 2.31
• TPSA: 161.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?

The IUPAC name of (10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione (CID 162634484) is (10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione.

What is the SMILES notation for (10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?

The canonical SMILES for (10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione is COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)CCS(=O)(=O)c1ccccc1)CCCNC2=O.

What is the InChIKey of (10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?

The InChIKey is UFBOXGRKNHUIBN-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H40N6O7S/c1-21(2)29-30-33-22(3)35-37(30)16-17-44-26-19-23(11-12-25(26)43-4)31(40)32-14-8-15-36(20-27(38)34-29)28(39)13-18-45(41,42)24-9-6-5-7-10-24/h5-7,9-12,19,21,29H,8,13-18,20H2,1-4H3,(H,32,40)(H,34,38)/t29-/m0/s1.

What are the key properties of (10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?

(10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione has a molecular weight of 640.76 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-14-[3-(benzenesulfonyl)propanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione is sourced from PubChem (CID 162634484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).