(6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide

C31H39N5O6 — CID 131898437

About (6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide

(6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (PubChem CID 131898437) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is (6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide.

Molecular Properties

• Compound Name: (6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
• PubChem CID: 131898437
• Molecular Formula: C31H39N5O6
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: (6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
• SMILES: CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C31H39N5O6/c1-19(2)27-31(41)36-15-7-10-25(36)30(40)33-20(3)28(38)34-24(29(39)32-17-22-8-5-4-6-9-22)16-21-11-13-23(14-12-21)42-18-26(37)35-27/h4-6,8-9,11-14,19-20,24-25,27H,7,10,15-18H2,1-3H3,(H,32,39)(H,33,40)(H,34,38)(H,35,37)/t20-,24-,25+,27-/m0/s1
• InChIKey: MTCBBASANLXWLJ-NIXYAPBQSA-N
• XLogP: 1.06
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

The IUPAC name of (6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (CID 131898437) is (6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide.

What is the SMILES notation for (6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

The canonical SMILES for (6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide is CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of (6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

The InChIKey is MTCBBASANLXWLJ-NIXYAPBQSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-19(2)27-31(41)36-15-7-10-25(36)30(40)33-20(3)28(38)34-24(29(39)32-17-22-8-5-4-6-9-22)16-21-11-13-23(14-12-21)42-18-26(37)35-27/h4-6,8-9,11-14,19-20,24-25,27H,7,10,15-18H2,1-3H3,(H,32,39)(H,33,40)(H,34,38)(H,35,37)/t20-,24-,25+,27-/m0/s1.

What are the key properties of (6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

(6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide has a molecular weight of 577.68 g/mol, XLogP of 1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide is sourced from PubChem (CID 131898437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).