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

C37H48N6O7 — CID 133075903

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

(7R,14S)-6,9,12,16-tetraoxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide (PubChem CID 133075903) has the molecular formula C37H48N6O7 and a molecular weight of 688.83 g/mol. Its IUPAC name is (7R,14S)-6,9,12,16-tetraoxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide.

Molecular Properties

• Compound Name: (7R,14S)-6,9,12,16-tetraoxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
• PubChem CID: 133075903
• Molecular Formula: C37H48N6O7
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.36
• IUPAC Name: (7R,14S)-6,9,12,16-tetraoxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCCC3=O)cc2)NC(=O)c2ccccc2OCCNC1=O
• InChI: InChI=1S/C37H48N6O7/c1-24(2)32-35(48)38-18-20-50-29-10-5-4-9-27(29)33(46)40-28(21-30(44)42-37(36(49)41-32)16-6-3-7-17-37)34(47)39-22-25-12-14-26(15-13-25)23-43-19-8-11-31(43)45/h4-5,9-10,12-15,24,28,32H,3,6-8,11,16-23H2,1-2H3,(H,38,48)(H,39,47)(H,40,46)(H,41,49)(H,42,44)/t28-,32+/m0/s1
• InChIKey: FICQAQJXRXEIAS-GMCHKSTQSA-N
• XLogP: 2.08
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R,14S)-6,9,12,16-tetraoxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide (CID 133075903) is (7R,14S)-6,9,12,16-tetraoxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide.

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

The canonical SMILES for (7R,14S)-6,9,12,16-tetraoxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide is CC(C)[C@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCCC3=O)cc2)NC(=O)c2ccccc2OCCNC1=O.

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

The InChIKey is FICQAQJXRXEIAS-GMCHKSTQSA-N. The full InChI is InChI=1S/C37H48N6O7/c1-24(2)32-35(48)38-18-20-50-29-10-5-4-9-27(29)33(46)40-28(21-30(44)42-37(36(49)41-32)16-6-3-7-17-37)34(47)39-22-25-12-14-26(15-13-25)23-43-19-8-11-31(43)45/h4-5,9-10,12-15,24,28,32H,3,6-8,11,16-23H2,1-2H3,(H,38,48)(H,39,47)(H,40,46)(H,41,49)(H,42,44)/t28-,32+/m0/s1.

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

(7R,14S)-6,9,12,16-tetraoxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide has a molecular weight of 688.83 g/mol, XLogP of 2.08, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,14S)-6,9,12,16-tetraoxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide is sourced from PubChem (CID 133075903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).