(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

C26H39N5O6 — CID 133077622

About (8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (PubChem CID 133077622) has the molecular formula C26H39N5O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is (8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.

Molecular Properties

• Compound Name: (8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
• PubChem CID: 133077622
• Molecular Formula: C26H39N5O6
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.29
• IUPAC Name: (8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)NCCN2CCCCC2)NC(=O)c2ccccc2OCCCNC1=O
• InChI: InChI=1S/C26H39N5O6/c1-18(32)23-26(36)27-12-7-17-37-21-9-4-3-8-19(21)24(34)29-20(10-11-22(33)30-23)25(35)28-13-16-31-14-5-2-6-15-31/h3-4,8-9,18,20,23,32H,2,5-7,10-17H2,1H3,(H,27,36)(H,28,35)(H,29,34)(H,30,33)/t18-,20+,23+/m1/s1
• InChIKey: KYONYQQKDLEWRR-RFWXGWTQSA-N
• XLogP: -0.07
• TPSA: 149.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The IUPAC name of (8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (CID 133077622) is (8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.

What is the SMILES notation for (8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The canonical SMILES for (8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is C[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)NCCN2CCCCC2)NC(=O)c2ccccc2OCCCNC1=O.

What is the InChIKey of (8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The InChIKey is KYONYQQKDLEWRR-RFWXGWTQSA-N. The full InChI is InChI=1S/C26H39N5O6/c1-18(32)23-26(36)27-12-7-17-37-21-9-4-3-8-19(21)24(34)29-20(10-11-22(33)30-23)25(35)28-13-16-31-14-5-2-6-15-31/h3-4,8-9,18,20,23,32H,2,5-7,10-17H2,1H3,(H,27,36)(H,28,35)(H,29,34)(H,30,33)/t18-,20+,23+/m1/s1.

What are the key properties of (8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide has a molecular weight of 517.63 g/mol, XLogP of -0.07, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is sourced from PubChem (CID 133077622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).