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]pyrrolidine-1-sulfonamide

C38H54N6O8S — CID 138378880

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]pyrrolidine-1-sulfonamide

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]pyrrolidine-1-sulfonamide (PubChem CID 138378880) has the molecular formula C38H54N6O8S and a molecular weight of 754.95 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]pyrrolidine-1-sulfonamide.

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]pyrrolidine-1-sulfonamide
• PubChem CID: 138378880
• Molecular Formula: C38H54N6O8S
• Molecular Weight: 754.95 g/mol
• Exact Mass: 754.37
• 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]pyrrolidine-1-sulfonamide
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@@H](NS(=O)(=O)N3CCCC3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1
• InChI: InChI=1S/C38H54N6O8S/c1-25(2)19-30-24-52-32-15-11-28(12-16-32)21-34(42-53(49,50)44-17-5-6-18-44)37(47)41-33(20-27-9-13-31(51-4)14-10-27)36(46)39-26(3)38(48)43(22-29-7-8-29)23-35(45)40-30/h9-16,25-26,29-30,33-34,42H,5-8,17-24H2,1-4H3,(H,39,46)(H,40,45)(H,41,47)/t26-,30+,33+,34+/m1/s1
• InChIKey: CJHMDKQMDLBCTL-NGTAJDMZSA-N
• XLogP: 1.93
• TPSA: 175.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.95
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]pyrrolidine-1-sulfonamide?

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]pyrrolidine-1-sulfonamide (CID 138378880) 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]pyrrolidine-1-sulfonamide.

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]pyrrolidine-1-sulfonamide?

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]pyrrolidine-1-sulfonamide is COc1ccc(C[C@@H]2NC(=O)[C@@H](NS(=O)(=O)N3CCCC3)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]pyrrolidine-1-sulfonamide?

The InChIKey is CJHMDKQMDLBCTL-NGTAJDMZSA-N. The full InChI is InChI=1S/C38H54N6O8S/c1-25(2)19-30-24-52-32-15-11-28(12-16-32)21-34(42-53(49,50)44-17-5-6-18-44)37(47)41-33(20-27-9-13-31(51-4)14-10-27)36(46)39-26(3)38(48)43(22-29-7-8-29)23-35(45)40-30/h9-16,25-26,29-30,33-34,42H,5-8,17-24H2,1-4H3,(H,39,46)(H,40,45)(H,41,47)/t26-,30+,33+,34+/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]pyrrolidine-1-sulfonamide?

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]pyrrolidine-1-sulfonamide has a molecular weight of 754.95 g/mol, XLogP of 1.93, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 138378880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).