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]-3-methylsulfonylbenzamide

C42H53N5O9S — CID 137337547

About 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]-3-methylsulfonylbenzamide

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]-3-methylsulfonylbenzamide (PubChem CID 137337547) has the molecular formula C42H53N5O9S and a molecular weight of 803.98 g/mol. Its IUPAC name is 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]-3-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 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]-3-methylsulfonylbenzamide
• PubChem CID: 137337547
• Molecular Formula: C42H53N5O9S
• Molecular Weight: 803.98 g/mol
• Exact Mass: 803.36
• IUPAC Name: 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]-3-methylsulfonylbenzamide
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3cccc(S(C)(=O)=O)c3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1
• InChI: InChI=1S/C42H53N5O9S/c1-26(2)19-32-25-56-34-17-13-29(14-18-34)21-37(45-39(49)31-7-6-8-35(22-31)57(5,53)54)41(51)46-36(20-28-11-15-33(55-4)16-12-28)40(50)43-27(3)42(52)47(23-30-9-10-30)24-38(48)44-32/h6-8,11-18,22,26-27,30,32,36-37H,9-10,19-21,23-25H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)(H,46,51)/t27-,32+,36+,37+/m1/s1
• InChIKey: GMXHQHLGZMQYMG-CUQACYHPSA-N
• XLogP: 2.83
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.98
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
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 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]-3-methylsulfonylbenzamide?

The IUPAC name of 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]-3-methylsulfonylbenzamide (CID 137337547) is 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]-3-methylsulfonylbenzamide.

What is the SMILES notation for 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]-3-methylsulfonylbenzamide?

The canonical SMILES for 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]-3-methylsulfonylbenzamide is COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3cccc(S(C)(=O)=O)c3)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 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]-3-methylsulfonylbenzamide?

The InChIKey is GMXHQHLGZMQYMG-CUQACYHPSA-N. The full InChI is InChI=1S/C42H53N5O9S/c1-26(2)19-32-25-56-34-17-13-29(14-18-34)21-37(45-39(49)31-7-6-8-35(22-31)57(5,53)54)41(51)46-36(20-28-11-15-33(55-4)16-12-28)40(50)43-27(3)42(52)47(23-30-9-10-30)24-38(48)44-32/h6-8,11-18,22,26-27,30,32,36-37H,9-10,19-21,23-25H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)(H,46,51)/t27-,32+,36+,37+/m1/s1.

What are the key properties of 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]-3-methylsulfonylbenzamide?

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]-3-methylsulfonylbenzamide has a molecular weight of 803.98 g/mol, XLogP of 2.83, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-3-methylsulfonylbenzamide is sourced from PubChem (CID 137337547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).