(4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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

C34H46N6O8 — CID 133076135

About (4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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 133076135) has the molecular formula C34H46N6O8 and a molecular weight of 666.78 g/mol. Its IUPAC name is (4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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: 133076135
• Molecular Formula: C34H46N6O8
• Molecular Weight: 666.78 g/mol
• Exact Mass: 666.34
• IUPAC Name: (4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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: CC(C)[C@H]1NC(=O)[C@H](CO)NC(=O)C[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OC[C@H](C)NC1=O
• InChI: InChI=1S/C34H46N6O8/c1-21(2)30-34(46)36-22(3)20-48-28-10-5-4-9-25(28)31(43)38-26(16-29(42)37-27(19-41)33(45)39-30)32(44)35-17-23-7-6-8-24(15-23)18-40-11-13-47-14-12-40/h4-10,15,21-22,26-27,30,41H,11-14,16-20H2,1-3H3,(H,35,44)(H,36,46)(H,37,42)(H,38,43)(H,39,45)/t22-,26-,27-,30+/m0/s1
• InChIKey: UTRYYAJJRFYVKX-QBUINJGOSA-N
• XLogP: -0.16
• TPSA: 187.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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 133076135) is (4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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 CC(C)[C@H]1NC(=O)[C@H](CO)NC(=O)C[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OC[C@H](C)NC1=O.

What is the InChIKey of (4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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 UTRYYAJJRFYVKX-QBUINJGOSA-N. The full InChI is InChI=1S/C34H46N6O8/c1-21(2)30-34(46)36-22(3)20-48-28-10-5-4-9-25(28)31(43)38-26(16-29(42)37-27(19-41)33(45)39-30)32(44)35-17-23-7-6-8-24(15-23)18-40-11-13-47-14-12-40/h4-10,15,21-22,26-27,30,41H,11-14,16-20H2,1-3H3,(H,35,44)(H,36,46)(H,37,42)(H,38,43)(H,39,45)/t22-,26-,27-,30+/m0/s1.

What are the key properties of (4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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 666.78 g/mol, XLogP of -0.16, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-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 133076135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).