(8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione

C28H43ClN4O4 — CID 134143693

IUPAC(8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione
SMILESCC[C@H](C)[C@@H]1NCCOCCCCCNC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O
InChIInChI=1S/C28H43ClN4O4/c1-3-20(2)24-26(35)33-28(12-5-6-13-28)27(36)32-23(19-21-10-9-11-22(29)18-21)25(34)31-14-7-4-8-16-37-17-15-30-24/h9-11,18,20,23-24,30H,3-8,12-17,19H2,1-2H3,(H,31,34)(H,32,36)(H,33,35)/t20-,23+,24-/m0/s1
InChIKeyYCMXMAPWXYABMC-ZTCOLXNVSA-N
MW535.13 g/mol
LogP3.12
Rot. Bonds4

About (8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione

(8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione (PubChem CID 134143693) has the molecular formula C28H43ClN4O4 and a molecular weight of 535.13 g/mol. Its IUPAC name is (8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione.

Molecular Properties

Compound Name(8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione
PubChem CID134143693
Molecular FormulaC28H43ClN4O4
Molecular Weight535.13 g/mol
Exact Mass534.30
IUPAC Name(8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione
SMILESCC[C@H](C)[C@@H]1NCCOCCCCCNC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O
InChIInChI=1S/C28H43ClN4O4/c1-3-20(2)24-26(35)33-28(12-5-6-13-28)27(36)32-23(19-21-10-9-11-22(29)18-21)25(34)31-14-7-4-8-16-37-17-15-30-24/h9-11,18,20,23-24,30H,3-8,12-17,19H2,1-2H3,(H,31,34)(H,32,36)(H,33,35)/t20-,23+,24-/m0/s1
InChIKeyYCMXMAPWXYABMC-ZTCOLXNVSA-N
XLogP3.12
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.13
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(6S,12S,16Z)-6-[(2S)-butan-2-yl]-12-(thiophen-3-ylmethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
CID 134132519
3-butan-2-yl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 64883688
(16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione
CID 143168453
CID 25182055
CID 25182055
1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
CID 143168483
(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
CID 134151524
(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
CID 135291085
(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-[2-(1,3-thiazol-2-yl)ethyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277940
(3S)-3-[(3-chlorophenyl)methyl]piperidin-2-one
CID 124592994
(6S,12S,16Z)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,3'-oxolane]-7,10,13-trione
CID 134142433

Frequently Asked Questions

What is the IUPAC name of (8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione?
The IUPAC name of (8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione (CID 134143693) is (8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione.
What is the SMILES notation for (8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione?
The canonical SMILES for (8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione is CC[C@H](C)[C@@H]1NCCOCCCCCNC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O.
What is the InChIKey of (8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione?
The InChIKey is YCMXMAPWXYABMC-ZTCOLXNVSA-N. The full InChI is InChI=1S/C28H43ClN4O4/c1-3-20(2)24-26(35)33-28(12-5-6-13-28)27(36)32-23(19-21-10-9-11-22(29)18-21)25(34)31-14-7-4-8-16-37-17-15-30-24/h9-11,18,20,23-24,30H,3-8,12-17,19H2,1-2H3,(H,31,34)(H,32,36)(H,33,35)/t20-,23+,24-/m0/s1.
What are the key properties of (8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione?
(8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione has a molecular weight of 535.13 g/mol, XLogP of 3.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione is sourced from PubChem (CID 134143693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).