(6S,12R,15S,18S)-15-methyl-N-(oxan-4-ylmethyl)-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

C30H43N5O7 — CID 131905091

About (6S,12R,15S,18S)-15-methyl-N-(oxan-4-ylmethyl)-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)-15-methyl-N-(oxan-4-ylmethyl)-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 131905091) has the molecular formula C30H43N5O7 and a molecular weight of 585.70 g/mol. Its IUPAC name is (6S,12R,15S,18S)-15-methyl-N-(oxan-4-ylmethyl)-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)-15-methyl-N-(oxan-4-ylmethyl)-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: 131905091
• Molecular Formula: C30H43N5O7
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.32
• IUPAC Name: (6S,12R,15S,18S)-15-methyl-N-(oxan-4-ylmethyl)-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)NCC2CCOCC2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C30H43N5O7/c1-18(2)26-30(40)35-12-4-5-24(35)29(39)32-19(3)27(37)33-23(28(38)31-16-21-10-13-41-14-11-21)15-20-6-8-22(9-7-20)42-17-25(36)34-26/h6-9,18-19,21,23-24,26H,4-5,10-17H2,1-3H3,(H,31,38)(H,32,39)(H,33,37)(H,34,36)/t19-,23-,24+,26-/m0/s1
• InChIKey: CITZWCRHOVVYAY-VSTDWJMWSA-N
• XLogP: 0.29
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,12R,15S,18S)-15-methyl-N-(oxan-4-ylmethyl)-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)-15-methyl-N-(oxan-4-ylmethyl)-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 131905091) is (6S,12R,15S,18S)-15-methyl-N-(oxan-4-ylmethyl)-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)-15-methyl-N-(oxan-4-ylmethyl)-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)-15-methyl-N-(oxan-4-ylmethyl)-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)NCC2CCOCC2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of (6S,12R,15S,18S)-15-methyl-N-(oxan-4-ylmethyl)-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 CITZWCRHOVVYAY-VSTDWJMWSA-N. The full InChI is InChI=1S/C30H43N5O7/c1-18(2)26-30(40)35-12-4-5-24(35)29(39)32-19(3)27(37)33-23(28(38)31-16-21-10-13-41-14-11-21)15-20-6-8-22(9-7-20)42-17-25(36)34-26/h6-9,18-19,21,23-24,26H,4-5,10-17H2,1-3H3,(H,31,38)(H,32,39)(H,33,37)(H,34,36)/t19-,23-,24+,26-/m0/s1.

What are the key properties of (6S,12R,15S,18S)-15-methyl-N-(oxan-4-ylmethyl)-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)-15-methyl-N-(oxan-4-ylmethyl)-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 585.70 g/mol, XLogP of 0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12R,15S,18S)-15-methyl-N-(oxan-4-ylmethyl)-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 131905091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).