(8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione

C25H36N4O7 — CID 133075383

About (8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione

(8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione (PubChem CID 133075383) has the molecular formula C25H36N4O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is (8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione.

Molecular Properties

• Compound Name: (8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione
• PubChem CID: 133075383
• Molecular Formula: C25H36N4O7
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.26
• IUPAC Name: (8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione
• SMILES: COC[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCCOc2ccccc2C(=O)N1
• InChI: InChI=1S/C25H36N4O7/c1-16(30)22-24(33)26-12-6-14-36-20-9-4-3-8-18(20)23(32)27-19(10-11-21(31)28-22)25(34)29-13-5-7-17(29)15-35-2/h3-4,8-9,16-17,19,22,30H,5-7,10-15H2,1-2H3,(H,26,33)(H,27,32)(H,28,31)/t16-,17+,19+,22+/m1/s1
• InChIKey: YNCLGGYEHATXGD-PPULILFRSA-N
• XLogP: -0.03
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione?

The IUPAC name of (8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione (CID 133075383) is (8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione.

What is the SMILES notation for (8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione?

The canonical SMILES for (8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione is COC[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCCOc2ccccc2C(=O)N1.

What is the InChIKey of (8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione?

The InChIKey is YNCLGGYEHATXGD-PPULILFRSA-N. The full InChI is InChI=1S/C25H36N4O7/c1-16(30)22-24(33)26-12-6-14-36-20-9-4-3-8-18(20)23(32)27-19(10-11-21(31)28-22)25(34)29-13-5-7-17(29)15-35-2/h3-4,8-9,16-17,19,22,30H,5-7,10-15H2,1-2H3,(H,26,33)(H,27,32)(H,28,31)/t16-,17+,19+,22+/m1/s1.

What are the key properties of (8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione?

(8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione has a molecular weight of 504.58 g/mol, XLogP of -0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione is sourced from PubChem (CID 133075383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).