(7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C26H39N5O6 — CID 133074257

About (7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133074257) has the molecular formula C26H39N5O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is (7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

• Compound Name: (7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• PubChem CID: 133074257
• Molecular Formula: C26H39N5O6
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.29
• IUPAC Name: (7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)NCCN2CCCCC2)NC(=O)c2ccccc2OCCN(C)C1=O
• InChI: InChI=1S/C26H39N5O6/c1-18(32)23-26(36)30(2)16-17-37-21-9-5-4-8-19(21)24(34)28-20(10-11-22(33)29-23)25(35)27-12-15-31-13-6-3-7-14-31/h4-5,8-9,18,20,23,32H,3,6-7,10-17H2,1-2H3,(H,27,35)(H,28,34)(H,29,33)/t18-,20+,23+/m1/s1
• InChIKey: IKOVOIIYAWBYBQ-RFWXGWTQSA-N
• XLogP: -0.12
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• 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	-0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The IUPAC name of (7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133074257) is (7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

What is the SMILES notation for (7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The canonical SMILES for (7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is C[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)NCCN2CCCCC2)NC(=O)c2ccccc2OCCN(C)C1=O.

What is the InChIKey of (7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The InChIKey is IKOVOIIYAWBYBQ-RFWXGWTQSA-N. The full InChI is InChI=1S/C26H39N5O6/c1-18(32)23-26(36)30(2)16-17-37-21-9-5-4-8-19(21)24(34)28-20(10-11-22(33)29-23)25(35)27-12-15-31-13-6-3-7-14-31/h4-5,8-9,18,20,23,32H,3,6-7,10-17H2,1-2H3,(H,27,35)(H,28,34)(H,29,33)/t18-,20+,23+/m1/s1.

What are the key properties of (7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

(7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 517.63 g/mol, XLogP of -0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133074257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).