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

C31H42N8O4 — CID 137342157

About (14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-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-20-methyl-8-(1-methylpyrrole-2-carbonyl)-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 137342157) has the molecular formula C31H42N8O4 and a molecular weight of 590.73 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-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-20-methyl-8-(1-methylpyrrole-2-carbonyl)-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: 137342157
• Molecular Formula: C31H42N8O4
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.33
• IUPAC Name: (14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• SMILES: Cc1nc2n(n1)CC(=O)NCCCN(C(=O)c1cccn1C)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
• InChI: InChI=1S/C31H42N8O4/c1-21(2)28-29-33-22(3)36-39(29)20-27(41)32-15-10-18-38(31(43)25-13-8-16-37(25)4)17-9-14-26(40)34-24(30(42)35-28)19-23-11-6-5-7-12-23/h5-8,11-13,16,21,24,28H,9-10,14-15,17-20H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)/t24-,28+/m1/s1
• InChIKey: WXJDMWNCZWBVQY-YWEHKCAJSA-N
• XLogP: 1.91
• TPSA: 143.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-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-20-methyl-8-(1-methylpyrrole-2-carbonyl)-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (CID 137342157) is (14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-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-20-methyl-8-(1-methylpyrrole-2-carbonyl)-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-20-methyl-8-(1-methylpyrrole-2-carbonyl)-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is Cc1nc2n(n1)CC(=O)NCCCN(C(=O)c1cccn1C)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C.

What is the InChIKey of (14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-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 WXJDMWNCZWBVQY-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H42N8O4/c1-21(2)28-29-33-22(3)36-39(29)20-27(41)32-15-10-18-38(31(43)25-13-8-16-37(25)4)17-9-14-26(40)34-24(30(42)35-28)19-23-11-6-5-7-12-23/h5-8,11-13,16,21,24,28H,9-10,14-15,17-20H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)/t24-,28+/m1/s1.

What are the key properties of (14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-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-20-methyl-8-(1-methylpyrrole-2-carbonyl)-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 590.73 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-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 137342157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).