(4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

C34H47N5O8 — CID 133074516

About (4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

(4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133074516) has the molecular formula C34H47N5O8 and a molecular weight of 653.78 g/mol. Its IUPAC name is (4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

• Compound Name: (4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• PubChem CID: 133074516
• Molecular Formula: C34H47N5O8
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.34
• IUPAC Name: (4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• SMILES: COc1ccc(CCCNC(=O)[C@@H]2CC(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)cc1OC
• InChI: InChI=1S/C34H47N5O8/c1-20(2)29-32(43)36-21(3)19-47-25-13-9-8-12-23(25)30(41)37-24(18-28(40)39-34(4,5)33(44)38-29)31(42)35-16-10-11-22-14-15-26(45-6)27(17-22)46-7/h8-9,12-15,17,20-21,24,29H,10-11,16,18-19H2,1-7H3,(H,35,42)(H,36,43)(H,37,41)(H,38,44)(H,39,40)/t21-,24-,29+/m0/s1
• InChIKey: BZKRUERIDIFPOD-RPFOIHMYSA-N
• XLogP: 1.87
• TPSA: 173.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The IUPAC name of (4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (CID 133074516) is (4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

What is the SMILES notation for (4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The canonical SMILES for (4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is COc1ccc(CCCNC(=O)[C@@H]2CC(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)cc1OC.

What is the InChIKey of (4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The InChIKey is BZKRUERIDIFPOD-RPFOIHMYSA-N. The full InChI is InChI=1S/C34H47N5O8/c1-20(2)29-32(43)36-21(3)19-47-25-13-9-8-12-23(25)30(41)37-24(18-28(40)39-34(4,5)33(44)38-29)31(42)35-16-10-11-22-14-15-26(45-6)27(17-22)46-7/h8-9,12-15,17,20-21,24,29H,10-11,16,18-19H2,1-7H3,(H,35,42)(H,36,43)(H,37,41)(H,38,44)(H,39,40)/t21-,24-,29+/m0/s1.

What are the key properties of (4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

(4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 653.78 g/mol, XLogP of 1.87, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133074516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).