(4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

C30H45N5O3 — CID 133066408

About (4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

(4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (PubChem CID 133066408) has the molecular formula C30H45N5O3 and a molecular weight of 523.72 g/mol. Its IUPAC name is (4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

Molecular Properties

• Compound Name: (4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
• PubChem CID: 133066408
• Molecular Formula: C30H45N5O3
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.35
• IUPAC Name: (4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
• SMILES: CCCCc1ncc(CN2CCC3(CCCCNC(=O)c4ccccc4OC[C@H](C(C)C)NC3=O)CC2)[nH]1
• InChI: InChI=1S/C30H45N5O3/c1-4-5-12-27-32-19-23(33-27)20-35-17-14-30(15-18-35)13-8-9-16-31-28(36)24-10-6-7-11-26(24)38-21-25(22(2)3)34-29(30)37/h6-7,10-11,19,22,25H,4-5,8-9,12-18,20-21H2,1-3H3,(H,31,36)(H,32,33)(H,34,37)/t25-/m1/s1
• InChIKey: LVRCPWODWIXGDD-RUZDIDTESA-N
• XLogP: 4.47
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The IUPAC name of (4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (CID 133066408) is (4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

What is the SMILES notation for (4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The canonical SMILES for (4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is CCCCc1ncc(CN2CCC3(CCCCNC(=O)c4ccccc4OC[C@H](C(C)C)NC3=O)CC2)[nH]1.

What is the InChIKey of (4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The InChIKey is LVRCPWODWIXGDD-RUZDIDTESA-N. The full InChI is InChI=1S/C30H45N5O3/c1-4-5-12-27-32-19-23(33-27)20-35-17-14-30(15-18-35)13-8-9-16-31-28(36)24-10-6-7-11-26(24)38-21-25(22(2)3)34-29(30)37/h6-7,10-11,19,22,25H,4-5,8-9,12-18,20-21H2,1-3H3,(H,31,36)(H,32,33)(H,34,37)/t25-/m1/s1.

What are the key properties of (4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

(4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione has a molecular weight of 523.72 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is sourced from PubChem (CID 133066408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).