(4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

C38H50N6O9 — CID 137341235

About (4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

(4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 137341235) has the molecular formula C38H50N6O9 and a molecular weight of 734.85 g/mol. Its IUPAC name is (4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 137341235
• Molecular Formula: C38H50N6O9
• Molecular Weight: 734.85 g/mol
• Exact Mass: 734.36
• IUPAC Name: (4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3COC(=O)N3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1
• InChI: InChI=1S/C38H50N6O9/c1-22(2)15-27-20-52-29-13-9-25(10-14-29)17-31(42-36(48)32-21-53-38(50)43-32)35(47)41-30(16-24-7-11-28(51-4)12-8-24)34(46)39-23(3)37(49)44(18-26-5-6-26)19-33(45)40-27/h7-14,22-23,26-27,30-32H,5-6,15-21H2,1-4H3,(H,39,46)(H,40,45)(H,41,47)(H,42,48)(H,43,50)/t23-,27+,30+,31+,32+/m1/s1
• InChIKey: KXVCPHWVNHFFDS-DKGANWSESA-N
• XLogP: 1.23
• TPSA: 193.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.85
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 137341235) is (4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3COC(=O)N3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1.

What is the InChIKey of (4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?

The InChIKey is KXVCPHWVNHFFDS-DKGANWSESA-N. The full InChI is InChI=1S/C38H50N6O9/c1-22(2)15-27-20-52-29-13-9-25(10-14-29)17-31(42-36(48)32-21-53-38(50)43-32)35(47)41-30(16-24-7-11-28(51-4)12-8-24)34(46)39-23(3)37(49)44(18-26-5-6-26)19-33(45)40-27/h7-14,22-23,26-27,30-32H,5-6,15-21H2,1-4H3,(H,39,46)(H,40,45)(H,41,47)(H,42,48)(H,43,50)/t23-,27+,30+,31+,32+/m1/s1.

What are the key properties of (4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?

(4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 734.85 g/mol, XLogP of 1.23, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 137341235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).