(1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone

C25H29ClN4O6S2 — CID 44544070

IUPAC(1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone
SMILESO=C1C[C@@H]2/C=C\CCSSC[C@H](NC(=O)[C@@H](Cc3cccc(Cl)c3)N1)C(=O)NC1(CC1)C(=O)NCC(=O)O2
InChIInChI=1S/C25H29ClN4O6S2/c26-16-5-3-4-15(10-16)11-18-22(33)29-19-14-38-37-9-2-1-6-17(12-20(31)28-18)36-21(32)13-27-24(35)25(7-8-25)30-23(19)34/h1,3-6,10,17-19H,2,7-9,11-14H2,(H,27,35)(H,28,31)(H,29,33)(H,30,34)/b6-1-/t17-,18+,19-/m0/s1
InChIKeyIDZYQCGEBIAIAP-OIYVBDDPSA-N
MW581.12 g/mol
LogP1.27
Rot. Bonds2

About (1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone

(1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone (PubChem CID 44544070) has the molecular formula C25H29ClN4O6S2 and a molecular weight of 581.12 g/mol. Its IUPAC name is (1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone.

Molecular Properties

Compound Name(1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone
PubChem CID44544070
Molecular FormulaC25H29ClN4O6S2
Molecular Weight581.12 g/mol
Exact Mass580.12
IUPAC Name(1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone
SMILESO=C1C[C@@H]2/C=C\CCSSC[C@H](NC(=O)[C@@H](Cc3cccc(Cl)c3)N1)C(=O)NC1(CC1)C(=O)NCC(=O)O2
InChIInChI=1S/C25H29ClN4O6S2/c26-16-5-3-4-15(10-16)11-18-22(33)29-19-14-38-37-9-2-1-6-17(12-20(31)28-18)36-21(32)13-27-24(35)25(7-8-25)30-23(19)34/h1,3-6,10,17-19H,2,7-9,11-14H2,(H,27,35)(H,28,31)(H,29,33)(H,30,34)/b6-1-/t17-,18+,19-/m0/s1
InChIKeyIDZYQCGEBIAIAP-OIYVBDDPSA-N
XLogP1.27
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.12
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone with MolForge

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Related Compounds

(1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 123538650
(7R,16E,21R)-7-[(4-methoxyphenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 163595070
3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid
CID 12001303
(1S,7R,10S,16E,21R)-7-benzyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone;(1S,7R,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,23-triazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 158637363
2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide
CID 161187727
(1S,8R,11S,17E)-8-propan-2-ylspiro[2-oxa-13,14-dithia-6,9,21,24-tetrazabicyclo[9.7.6]tetracos-17-ene-22,1'-cyclopropane]-3,7,10,20,23-pentone
CID 44538709
N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide
CID 46245463
(1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 87471884
5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 75628706
(1S,5R,6R,15E,20S)-5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
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(1S,5S,6R,9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 71717929
benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of (1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone?
The IUPAC name of (1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone (CID 44544070) is (1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone.
What is the SMILES notation for (1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone?
The canonical SMILES for (1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone is O=C1C[C@@H]2/C=C\CCSSC[C@H](NC(=O)[C@@H](Cc3cccc(Cl)c3)N1)C(=O)NC1(CC1)C(=O)NCC(=O)O2.
What is the InChIKey of (1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone?
The InChIKey is IDZYQCGEBIAIAP-OIYVBDDPSA-N. The full InChI is InChI=1S/C25H29ClN4O6S2/c26-16-5-3-4-15(10-16)11-18-22(33)29-19-14-38-37-9-2-1-6-17(12-20(31)28-18)36-21(32)13-27-24(35)25(7-8-25)30-23(19)34/h1,3-6,10,17-19H,2,7-9,11-14H2,(H,27,35)(H,28,31)(H,29,33)(H,30,34)/b6-1-/t17-,18+,19-/m0/s1.
What are the key properties of (1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone?
(1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone has a molecular weight of 581.12 g/mol, XLogP of 1.27, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone is sourced from PubChem (CID 44544070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).