(8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

C30H41N5O5 — CID 133076051

About (8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

(8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (PubChem CID 133076051) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is (8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.

Molecular Properties

• Compound Name: (8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
• PubChem CID: 133076051
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: (8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
• SMILES: CN(C)CCCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N1
• InChI: InChI=1S/C30H41N5O5/c1-35(2)19-9-8-17-31-29(38)24-15-16-27(36)33-25(21-22-11-4-3-5-12-22)30(39)32-18-10-20-40-26-14-7-6-13-23(26)28(37)34-24/h3-7,11-14,24-25H,8-10,15-21H2,1-2H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)/t24-,25-/m0/s1
• InChIKey: KQJXXVPLEWKQRP-DQEYMECFSA-N
• XLogP: 1.65
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
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-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The IUPAC name of (8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (CID 133076051) is (8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-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-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The canonical SMILES for (8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is CN(C)CCCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N1.

What is the InChIKey of (8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

The InChIKey is KQJXXVPLEWKQRP-DQEYMECFSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-35(2)19-9-8-17-31-29(38)24-15-16-27(36)33-25(21-22-11-4-3-5-12-22)30(39)32-18-10-20-40-26-14-7-6-13-23(26)28(37)34-24/h3-7,11-14,24-25H,8-10,15-21H2,1-2H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)/t24-,25-/m0/s1.

What are the key properties of (8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?

(8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is sourced from PubChem (CID 133076051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).