(6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione

C31H42N4O4 — CID 134134870

About (6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione

(6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione (PubChem CID 134134870) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is (6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione.

Molecular Properties

• Compound Name: (6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione
• PubChem CID: 134134870
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: (6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione
• SMILES: CC(C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O
• InChI: InChI=1S/C31H42N4O4/c1-22(2)27-29(37)35-31(16-8-9-17-31)30(38)34-25(21-23-11-4-3-5-12-23)28(36)33-18-10-14-24-13-6-7-15-26(24)39-20-19-32-27/h3-7,11-13,15,22,25,27,32H,8-10,14,16-21H2,1-2H3,(H,33,36)(H,34,38)(H,35,37)/t25-,27-/m0/s1
• InChIKey: VDYKPGUBOGIDLT-BDYUSTAISA-N
• XLogP: 2.90
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione?

The IUPAC name of (6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione (CID 134134870) is (6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione.

What is the SMILES notation for (6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione?

The canonical SMILES for (6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione is CC(C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCC2)NC1=O.

What is the InChIKey of (6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione?

The InChIKey is VDYKPGUBOGIDLT-BDYUSTAISA-N. The full InChI is InChI=1S/C31H42N4O4/c1-22(2)27-29(37)35-31(16-8-9-17-31)30(38)34-25(21-23-11-4-3-5-12-23)28(36)33-18-10-14-24-13-6-7-15-26(24)39-20-19-32-27/h3-7,11-13,15,22,25,27,32H,8-10,14,16-21H2,1-2H3,(H,33,36)(H,34,38)(H,35,37)/t25-,27-/m0/s1.

What are the key properties of (6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione?

(6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione has a molecular weight of 534.70 g/mol, XLogP of 2.90, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12S)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione is sourced from PubChem (CID 134134870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).