(14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

C32H42N8O5 — CID 137337901

About (14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

(14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (PubChem CID 137337901) has the molecular formula C32H42N8O5 and a molecular weight of 618.74 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

Molecular Properties

• Compound Name: (14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• PubChem CID: 137337901
• Molecular Formula: C32H42N8O5
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.33
• IUPAC Name: (14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• SMILES: COc1ccnc(C(=O)N2CCCNC(=O)Cn3nc(C)nc3[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)CCC2)c1
• InChI: InChI=1S/C32H42N8O5/c1-21(2)29-30-35-22(3)38-40(30)20-28(42)34-14-9-17-39(32(44)26-19-24(45-4)13-15-33-26)16-8-12-27(41)36-25(31(43)37-29)18-23-10-6-5-7-11-23/h5-7,10-11,13,15,19,21,25,29H,8-9,12,14,16-18,20H2,1-4H3,(H,34,42)(H,36,41)(H,37,43)/t25-,29+/m1/s1
• InChIKey: VHJBHSAZAYVKHO-IRPSRAIASA-N
• XLogP: 1.97
• TPSA: 160.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The IUPAC name of (14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (CID 137337901) is (14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

What is the SMILES notation for (14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The canonical SMILES for (14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is COc1ccnc(C(=O)N2CCCNC(=O)Cn3nc(C)nc3[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)CCC2)c1.

What is the InChIKey of (14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The InChIKey is VHJBHSAZAYVKHO-IRPSRAIASA-N. The full InChI is InChI=1S/C32H42N8O5/c1-21(2)29-30-35-22(3)38-40(30)20-28(42)34-14-9-17-39(32(44)26-19-24(45-4)13-15-33-26)16-8-12-27(41)36-25(31(43)37-29)18-23-10-6-5-7-11-23/h5-7,10-11,13,15,19,21,25,29H,8-9,12,14,16-18,20H2,1-4H3,(H,34,42)(H,36,41)(H,37,43)/t25-,29+/m1/s1.

What are the key properties of (14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

(14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione has a molecular weight of 618.74 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,17S)-14-benzyl-8-(4-methoxypyridine-2-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is sourced from PubChem (CID 137337901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).