(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

C33H51N7O5 — CID 171146768

About (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (PubChem CID 171146768) has the molecular formula C33H51N7O5 and a molecular weight of 625.82 g/mol. Its IUPAC name is (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

Molecular Properties

• Compound Name: (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• PubChem CID: 171146768
• Molecular Formula: C33H51N7O5
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.40
• IUPAC Name: (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• SMILES: CC=C(C)CN1CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CCC1
• InChI: InChI=1S/C33H51N7O5/c1-8-22(3)20-39-16-10-12-29(41)37-31(23(4)9-2)33(43)35-24(5)32-36-28(38-40(32)21-30(42)34-15-11-17-39)19-25-13-14-26(44-6)27(18-25)45-7/h8,13-14,18,23-24,31H,9-12,15-17,19-21H2,1-7H3,(H,34,42)(H,35,43)(H,37,41)/t23-,24+,31-/m0/s1
• InChIKey: PSLRIYRJSRUXLD-JLELKNTQSA-N
• XLogP: 3.16
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (CID 171146768) is (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-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 (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The canonical SMILES for (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is CC=C(C)CN1CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CCC1.

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

The InChIKey is PSLRIYRJSRUXLD-JLELKNTQSA-N. The full InChI is InChI=1S/C33H51N7O5/c1-8-22(3)20-39-16-10-12-29(41)37-31(23(4)9-2)33(43)35-24(5)32-36-28(38-40(32)21-30(42)34-15-11-17-39)19-25-13-14-26(44-6)27(18-25)45-7/h8,13-14,18,23-24,31H,9-12,15-17,19-21H2,1-7H3,(H,34,42)(H,35,43)(H,37,41)/t23-,24+,31-/m0/s1.

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

(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione has a molecular weight of 625.82 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is sourced from PubChem (CID 171146768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).