(2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone

C37H42N6O7 — CID 135109155

About (2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone

(2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone (PubChem CID 135109155) has the molecular formula C37H42N6O7 and a molecular weight of 682.78 g/mol. Its IUPAC name is (2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone.

Molecular Properties

• Compound Name: (2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
• PubChem CID: 135109155
• Molecular Formula: C37H42N6O7
• Molecular Weight: 682.78 g/mol
• Exact Mass: 682.31
• IUPAC Name: (2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
• SMILES: C[C@@H](O)[C@@H]1NC(=O)COc2cccc(c2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H]2NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CC2CC2)C1=O
• InChI: InChI=1S/C37H42N6O7/c1-23(44)34-37(49)42(18-25-10-11-25)21-32(45)39-30(16-24-6-3-2-4-7-24)35(47)40-31-20-43(36(48)26-12-14-38-15-13-26)19-29(31)27-8-5-9-28(17-27)50-22-33(46)41-34/h2-9,12-15,17,23,25,29-31,34,44H,10-11,16,18-22H2,1H3,(H,39,45)(H,40,47)(H,41,46)/t23-,29-,30+,31+,34+/m1/s1
• InChIKey: XPFLWZKCVUYTPS-RXSCUPRHSA-N
• XLogP: 1.03
• TPSA: 170.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.78
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?

The IUPAC name of (2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone (CID 135109155) is (2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone.

What is the SMILES notation for (2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?

The canonical SMILES for (2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone is C[C@@H](O)[C@@H]1NC(=O)COc2cccc(c2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H]2NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CC2CC2)C1=O.

What is the InChIKey of (2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?

The InChIKey is XPFLWZKCVUYTPS-RXSCUPRHSA-N. The full InChI is InChI=1S/C37H42N6O7/c1-23(44)34-37(49)42(18-25-10-11-25)21-32(45)39-30(16-24-6-3-2-4-7-24)35(47)40-31-20-43(36(48)26-12-14-38-15-13-26)19-29(31)27-8-5-9-28(17-27)50-22-33(46)41-34/h2-9,12-15,17,23,25,29-31,34,44H,10-11,16,18-22H2,1H3,(H,39,45)(H,40,47)(H,41,46)/t23-,29-,30+,31+,34+/m1/s1.

What are the key properties of (2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?

(2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone has a molecular weight of 682.78 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone is sourced from PubChem (CID 135109155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).