(8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

C27H34N4O6 — CID 133075303

About (8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

(8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (PubChem CID 133075303) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is (8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.

Molecular Properties

• Compound Name: (8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
• PubChem CID: 133075303
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: (8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
• SMILES: O=C1CC[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](CO)N1
• InChI: InChI=1S/C27H34N4O6/c32-18-22-27(36)29-16-7-17-37-23-12-5-4-11-20(23)25(34)31-21(13-14-24(33)30-22)26(35)28-15-6-10-19-8-2-1-3-9-19/h1-5,8-9,11-12,21-22,32H,6-7,10,13-18H2,(H,28,35)(H,29,36)(H,30,33)(H,31,34)/t21-,22-/m0/s1
• InChIKey: FBGPZRRVBVGJQS-VXKWHMMOSA-N
• XLogP: 0.69
• TPSA: 145.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The IUPAC name of (8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (CID 133075303) is (8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-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-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The canonical SMILES for (8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is O=C1CC[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](CO)N1.

What is the InChIKey of (8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The InChIKey is FBGPZRRVBVGJQS-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H34N4O6/c32-18-22-27(36)29-16-7-17-37-23-12-5-4-11-20(23)25(34)31-21(13-14-24(33)30-22)26(35)28-15-6-10-19-8-2-1-3-9-19/h1-5,8-9,11-12,21-22,32H,6-7,10,13-18H2,(H,28,35)(H,29,36)(H,30,33)(H,31,34)/t21-,22-/m0/s1.

What are the key properties of (8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

(8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 0.69, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is sourced from PubChem (CID 133075303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).