(6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione

C31H42ClN5O4 — CID 134148332

IUPAC(6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione
SMILESCC[C@H](C)[C@@H]1NCCOc2ncccc2CCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O
InChIInChI=1S/C31H42ClN5O4/c1-3-21(2)26-28(39)37-31(13-4-5-14-31)30(40)36-25(20-22-9-6-12-24(32)19-22)27(38)34-15-7-10-23-11-8-16-35-29(23)41-18-17-33-26/h6,8-9,11-12,16,19,21,25-26,33H,3-5,7,10,13-15,17-18,20H2,1-2H3,(H,34,38)(H,36,40)(H,37,39)/t21-,25-,26-/m0/s1
InChIKeyDUTUQAHXWHXVCU-MZBJOSPHSA-N
MW584.16 g/mol
LogP3.34
Rot. Bonds4

About (6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione

(6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione (PubChem CID 134148332) has the molecular formula C31H42ClN5O4 and a molecular weight of 584.16 g/mol. Its IUPAC name is (6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione.

Molecular Properties

Compound Name(6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione
PubChem CID134148332
Molecular FormulaC31H42ClN5O4
Molecular Weight584.16 g/mol
Exact Mass583.29
IUPAC Name(6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione
SMILESCC[C@H](C)[C@@H]1NCCOc2ncccc2CCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O
InChIInChI=1S/C31H42ClN5O4/c1-3-21(2)26-28(39)37-31(13-4-5-14-31)30(40)36-25(20-22-9-6-12-24(32)19-22)27(38)34-15-7-10-23-11-8-16-35-29(23)41-18-17-33-26/h6,8-9,11-12,16,19,21,25-26,33H,3-5,7,10,13-15,17-18,20H2,1-2H3,(H,34,38)(H,36,40)(H,37,39)/t21-,25-,26-/m0/s1
InChIKeyDUTUQAHXWHXVCU-MZBJOSPHSA-N
XLogP3.34
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.16
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione?
The IUPAC name of (6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione (CID 134148332) is (6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione.
What is the SMILES notation for (6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione?
The canonical SMILES for (6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione is CC[C@H](C)[C@@H]1NCCOc2ncccc2CCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O.
What is the InChIKey of (6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione?
The InChIKey is DUTUQAHXWHXVCU-MZBJOSPHSA-N. The full InChI is InChI=1S/C31H42ClN5O4/c1-3-21(2)26-28(39)37-31(13-4-5-14-31)30(40)36-25(20-22-9-6-12-24(32)19-22)27(38)34-15-7-10-23-11-8-16-35-29(23)41-18-17-33-26/h6,8-9,11-12,16,19,21,25-26,33H,3-5,7,10,13-15,17-18,20H2,1-2H3,(H,34,38)(H,36,40)(H,37,39)/t21-,25-,26-/m0/s1.
What are the key properties of (6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione?
(6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione has a molecular weight of 584.16 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]spiro[2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-9,1'-cyclopentane]-7,10,13-trione is sourced from PubChem (CID 134148332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).