(10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide

C35H41N5O6 — CID 131907944

About (10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide

(10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide (PubChem CID 131907944) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 g/mol. Its IUPAC name is (10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide.

Molecular Properties

• Compound Name: (10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide
• PubChem CID: 131907944
• Molecular Formula: C35H41N5O6
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.31
• IUPAC Name: (10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)N(C)CCC(N)=O)NC1=O
• InChI: InChI=1S/C35H41N5O6/c1-22(2)18-28-33(43)39-30(35(45)40(3)17-16-31(36)41)20-24-12-14-26(15-13-24)46-27-11-7-10-25(21-27)32(42)37-29(34(44)38-28)19-23-8-5-4-6-9-23/h4-15,21-22,28-30H,16-20H2,1-3H3,(H2,36,41)(H,37,42)(H,38,44)(H,39,43)/t28-,29+,30-/m0/s1
• InChIKey: SSSVGYBMOAROSS-JBOQNHBVSA-N
• XLogP: 2.73
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide?

The IUPAC name of (10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide (CID 131907944) is (10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide.

What is the SMILES notation for (10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide?

The canonical SMILES for (10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)N(C)CCC(N)=O)NC1=O.

What is the InChIKey of (10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide?

The InChIKey is SSSVGYBMOAROSS-JBOQNHBVSA-N. The full InChI is InChI=1S/C35H41N5O6/c1-22(2)18-28-33(43)39-30(35(45)40(3)17-16-31(36)41)20-24-12-14-26(15-13-24)46-27-11-7-10-25(21-27)32(42)37-29(34(44)38-28)19-23-8-5-4-6-9-23/h4-15,21-22,28-30H,16-20H2,1-3H3,(H2,36,41)(H,37,42)(H,38,44)(H,39,43)/t28-,29+,30-/m0/s1.

What are the key properties of (10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide?

(10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide has a molecular weight of 627.74 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S,16S)-N-(3-amino-3-oxopropyl)-10-benzyl-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide is sourced from PubChem (CID 131907944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).