(7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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

C34H42N6O7S — CID 133077005

About (7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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

(7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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 133077005) has the molecular formula C34H42N6O7S and a molecular weight of 678.81 g/mol. Its IUPAC name is (7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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: (7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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: 133077005
• Molecular Formula: C34H42N6O7S
• Molecular Weight: 678.81 g/mol
• Exact Mass: 678.28
• IUPAC Name: (7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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: Cc1csc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(C)C)C(=O)NCCOc3ccccc3C(=O)N2)n1
• InChI: InChI=1S/C34H42N6O7S/c1-20(2)30-34(46)36-15-16-47-27-8-5-4-7-24(27)31(43)39-26(32(44)35-14-6-9-29-37-21(3)19-48-29)18-28(42)38-25(33(45)40-30)17-22-10-12-23(41)13-11-22/h4-5,7-8,10-13,19-20,25-26,30,41H,6,9,14-18H2,1-3H3,(H,35,44)(H,36,46)(H,38,42)(H,39,43)(H,40,45)/t25-,26-,30+/m0/s1
• InChIKey: NUQDQAJLLHOUFY-BRWNIOCJSA-N
• XLogP: 1.77
• TPSA: 187.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.81
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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 (7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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 133077005) is (7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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 (7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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 (7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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 Cc1csc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(C)C)C(=O)NCCOc3ccccc3C(=O)N2)n1.

What is the InChIKey of (7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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 NUQDQAJLLHOUFY-BRWNIOCJSA-N. The full InChI is InChI=1S/C34H42N6O7S/c1-20(2)30-34(46)36-15-16-47-27-8-5-4-7-24(27)31(43)39-26(32(44)35-14-6-9-29-37-21(3)19-48-29)18-28(42)38-25(33(45)40-30)17-22-10-12-23(41)13-11-22/h4-5,7-8,10-13,19-20,25-26,30,41H,6,9,14-18H2,1-3H3,(H,35,44)(H,36,46)(H,38,42)(H,39,43)(H,40,45)/t25-,26-,30+/m0/s1.

What are the key properties of (7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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?

(7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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 678.81 g/mol, XLogP of 1.77, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-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 133077005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).