(3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione

C33H45ClN4O4 — CID 134132670

About (3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione

(3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[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 134132670) has the molecular formula C33H45ClN4O4 and a molecular weight of 597.20 g/mol. Its IUPAC name is (3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[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: (3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[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: 134132670
• Molecular Formula: C33H45ClN4O4
• Molecular Weight: 597.20 g/mol
• Exact Mass: 596.31
• IUPAC Name: (3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[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@H](C)[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O
• InChI: InChI=1S/C33H45ClN4O4/c1-4-22(2)29-31(40)38-33(16-7-8-17-33)32(41)37-27(20-24-11-9-14-26(34)19-24)30(39)35-18-10-13-25-12-5-6-15-28(25)42-23(3)21-36-29/h5-6,9,11-12,14-15,19,22-23,27,29,36H,4,7-8,10,13,16-18,20-21H2,1-3H3,(H,35,39)(H,37,41)(H,38,40)/t22-,23+,27-,29-/m0/s1
• InChIKey: XJDZMECEXCBKMU-OMPRRPFKSA-N
• XLogP: 4.33
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.20
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[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 (3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione (CID 134132670) is (3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[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 (3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[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 (3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[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@H](C)[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O.

What is the InChIKey of (3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[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 XJDZMECEXCBKMU-OMPRRPFKSA-N. The full InChI is InChI=1S/C33H45ClN4O4/c1-4-22(2)29-31(40)38-33(16-7-8-17-33)32(41)37-27(20-24-11-9-14-26(34)19-24)30(39)35-18-10-13-25-12-5-6-15-28(25)42-23(3)21-36-29/h5-6,9,11-12,14-15,19,22-23,27,29,36H,4,7-8,10,13,16-18,20-21H2,1-3H3,(H,35,39)(H,37,41)(H,38,40)/t22-,23+,27-,29-/m0/s1.

What are the key properties of (3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione?

(3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[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 597.20 g/mol, XLogP of 4.33, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[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 134132670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).