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]-1-(methoxymethyl)cyclobutane-1-carboxamide

C41H57N5O8 — CID 137337728

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]-1-(methoxymethyl)cyclobutane-1-carboxamide

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]-1-(methoxymethyl)cyclobutane-1-carboxamide (PubChem CID 137337728) has the molecular formula C41H57N5O8 and a molecular weight of 747.93 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]-1-(methoxymethyl)cyclobutane-1-carboxamide.

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]-1-(methoxymethyl)cyclobutane-1-carboxamide
• PubChem CID: 137337728
• Molecular Formula: C41H57N5O8
• Molecular Weight: 747.93 g/mol
• Exact Mass: 747.42
• 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]-1-(methoxymethyl)cyclobutane-1-carboxamide
• SMILES: COCC1(C(=O)N[C@H]2Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC(=O)[C@H](Cc3ccc(OC)cc3)NC2=O)CCC1
• InChI: InChI=1S/C41H57N5O8/c1-26(2)19-31-24-54-33-15-11-29(12-16-33)21-35(45-40(51)41(25-52-4)17-6-18-41)38(49)44-34(20-28-9-13-32(53-5)14-10-28)37(48)42-27(3)39(50)46(22-30-7-8-30)23-36(47)43-31/h9-16,26-27,30-31,34-35H,6-8,17-25H2,1-5H3,(H,42,48)(H,43,47)(H,44,49)(H,45,51)/t27-,31+,34+,35+/m1/s1
• InChIKey: ZBLYXDLLRONKQM-LPIXWXTCSA-N
• XLogP: 2.93
• TPSA: 164.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.93
LogP ≤ 5	2.93
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]-1-(methoxymethyl)cyclobutane-1-carboxamide?

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]-1-(methoxymethyl)cyclobutane-1-carboxamide (CID 137337728) 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]-1-(methoxymethyl)cyclobutane-1-carboxamide.

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]-1-(methoxymethyl)cyclobutane-1-carboxamide?

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]-1-(methoxymethyl)cyclobutane-1-carboxamide is COCC1(C(=O)N[C@H]2Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC(=O)[C@H](Cc3ccc(OC)cc3)NC2=O)CCC1.

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]-1-(methoxymethyl)cyclobutane-1-carboxamide?

The InChIKey is ZBLYXDLLRONKQM-LPIXWXTCSA-N. The full InChI is InChI=1S/C41H57N5O8/c1-26(2)19-31-24-54-33-15-11-29(12-16-33)21-35(45-40(51)41(25-52-4)17-6-18-41)38(49)44-34(20-28-9-13-32(53-5)14-10-28)37(48)42-27(3)39(50)46(22-30-7-8-30)23-36(47)43-31/h9-16,26-27,30-31,34-35H,6-8,17-25H2,1-5H3,(H,42,48)(H,43,47)(H,44,49)(H,45,51)/t27-,31+,34+,35+/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]-1-(methoxymethyl)cyclobutane-1-carboxamide?

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]-1-(methoxymethyl)cyclobutane-1-carboxamide has a molecular weight of 747.93 g/mol, XLogP of 2.93, 11 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]-1-(methoxymethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 137337728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).