1-acetyl-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]piperidine-4-carboxamide

C42H58N6O8 — CID 137340332

About 1-acetyl-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]piperidine-4-carboxamide

1-acetyl-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]piperidine-4-carboxamide (PubChem CID 137340332) has the molecular formula C42H58N6O8 and a molecular weight of 774.96 g/mol. Its IUPAC name is 1-acetyl-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]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-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]piperidine-4-carboxamide
• PubChem CID: 137340332
• Molecular Formula: C42H58N6O8
• Molecular Weight: 774.96 g/mol
• Exact Mass: 774.43
• IUPAC Name: 1-acetyl-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]piperidine-4-carboxamide
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)C3CCN(C(C)=O)CC3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1
• InChI: InChI=1S/C42H58N6O8/c1-26(2)20-33-25-56-35-14-10-30(11-15-35)22-37(45-39(51)32-16-18-47(19-17-32)28(4)49)41(53)46-36(21-29-8-12-34(55-5)13-9-29)40(52)43-27(3)42(54)48(23-31-6-7-31)24-38(50)44-33/h8-15,26-27,31-33,36-37H,6-7,16-25H2,1-5H3,(H,43,52)(H,44,50)(H,45,51)(H,46,53)/t27-,33+,36+,37+/m1/s1
• InChIKey: BAZATTIMGVMMIA-UXBMZBCOSA-N
• XLogP: 2.38
• TPSA: 175.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.96
LogP ≤ 5	2.38
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 1-acetyl-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]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-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]piperidine-4-carboxamide (CID 137340332) is 1-acetyl-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]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-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]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-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]piperidine-4-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)C3CCN(C(C)=O)CC3)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 1-acetyl-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]piperidine-4-carboxamide?

The InChIKey is BAZATTIMGVMMIA-UXBMZBCOSA-N. The full InChI is InChI=1S/C42H58N6O8/c1-26(2)20-33-25-56-35-14-10-30(11-15-35)22-37(45-39(51)32-16-18-47(19-17-32)28(4)49)41(53)46-36(21-29-8-12-34(55-5)13-9-29)40(52)43-27(3)42(54)48(23-31-6-7-31)24-38(50)44-33/h8-15,26-27,31-33,36-37H,6-7,16-25H2,1-5H3,(H,43,52)(H,44,50)(H,45,51)(H,46,53)/t27-,33+,36+,37+/m1/s1.

What are the key properties of 1-acetyl-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]piperidine-4-carboxamide?

1-acetyl-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]piperidine-4-carboxamide has a molecular weight of 774.96 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-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]piperidine-4-carboxamide is sourced from PubChem (CID 137340332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).