1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione

C31H42N4O4 — CID 155989976

About 1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione

1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione (PubChem CID 155989976) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is 1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione.

Molecular Properties

• Compound Name: 1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione
• PubChem CID: 155989976
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: 1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione
• SMILES: Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)[C@@H](N)CCc2ccccc2)CC1
• InChI: InChI=1S/C31H42N4O4/c1-23-10-12-25-27(22-23)39-21-7-18-34-30(38)31(14-5-6-17-33-28(25)36)15-19-35(20-16-31)29(37)26(32)13-11-24-8-3-2-4-9-24/h2-4,8-10,12,22,26H,5-7,11,13-21,32H2,1H3,(H,33,36)(H,34,38)/t26-/m0/s1
• InChIKey: ZGOSQBZXBPJPHV-SANMLTNESA-N
• XLogP: 3.36
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione?

The IUPAC name of 1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione (CID 155989976) is 1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione.

What is the SMILES notation for 1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione?

The canonical SMILES for 1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione is Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)[C@@H](N)CCc2ccccc2)CC1.

What is the InChIKey of 1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione?

The InChIKey is ZGOSQBZXBPJPHV-SANMLTNESA-N. The full InChI is InChI=1S/C31H42N4O4/c1-23-10-12-25-27(22-23)39-21-7-18-34-30(38)31(14-5-6-17-33-28(25)36)15-19-35(20-16-31)29(37)26(32)13-11-24-8-3-2-4-9-24/h2-4,8-10,12,22,26H,5-7,11,13-21,32H2,1H3,(H,33,36)(H,34,38)/t26-/m0/s1.

What are the key properties of 1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione?

1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione has a molecular weight of 534.70 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione is sourced from PubChem (CID 155989976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).