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

C30H44N6O7 — CID 133076891

About (4S,7R,14S)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133076891) has the molecular formula C30H44N6O7 and a molecular weight of 600.72 g/mol. Its IUPAC name is (4S,7R,14S)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• PubChem CID: 133076891
• Molecular Formula: C30H44N6O7
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.33
• IUPAC Name: (4S,7R,14S)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)C(C)(C)NC(=O)C[C@@H](C(=O)NCCCN2CCCC2=O)NC(=O)c2ccccc2OC[C@H](C)NC1=O
• InChI: InChI=1S/C30H44N6O7/c1-18(2)25-28(41)32-19(3)17-43-22-11-7-6-10-20(22)26(39)33-21(16-23(37)35-30(4,5)29(42)34-25)27(40)31-13-9-15-36-14-8-12-24(36)38/h6-7,10-11,18-19,21,25H,8-9,12-17H2,1-5H3,(H,31,40)(H,32,41)(H,33,39)(H,34,42)(H,35,37)/t19-,21-,25+/m0/s1
• InChIKey: ALRNJHYGDYQVCW-QYXIYQDXSA-N
• XLogP: 0.24
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (CID 133076891) is (4S,7R,14S)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is CC(C)[C@H]1NC(=O)C(C)(C)NC(=O)C[C@@H](C(=O)NCCCN2CCCC2=O)NC(=O)c2ccccc2OC[C@H](C)NC1=O.

What is the InChIKey of (4S,7R,14S)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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 ALRNJHYGDYQVCW-QYXIYQDXSA-N. The full InChI is InChI=1S/C30H44N6O7/c1-18(2)25-28(41)32-19(3)17-43-22-11-7-6-10-20(22)26(39)33-21(16-23(37)35-30(4,5)29(42)34-25)27(40)31-13-9-15-36-14-8-12-24(36)38/h6-7,10-11,18-19,21,25H,8-9,12-17H2,1-5H3,(H,31,40)(H,32,41)(H,33,39)(H,34,42)(H,35,37)/t19-,21-,25+/m0/s1.

What are the key properties of (4S,7R,14S)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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 600.72 g/mol, XLogP of 0.24, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,14S)-4,10,10-trimethyl-6,9,12,16-tetraoxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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 133076891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).