(2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane

C37H41Cl2N5O5S2 — CID 164966172

IUPAC(2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane
SMILESCOc1cc(Cn2nnc3c(-c4cccc(-c5ccc(CCC[C@@H]6CCC(=O)N6)cc5)c4Cl)cccc32)c(Cl)cc1CN[C@@H](CO)C(=O)O.S.S
InChIInChI=1S/C37H37Cl2N5O5.2H2S/c1-49-33-18-25(30(38)17-24(33)19-40-31(21-45)37(47)48)20-44-32-10-4-9-29(36(32)42-43-44)28-8-3-7-27(35(28)39)23-13-11-22(12-14-23)5-2-6-26-15-16-34(46)41-26;;/h3-4,7-14,17-18,26,31,40,45H,2,5-6,15-16,19-21H2,1H3,(H,41,46)(H,47,48);2*1H2/t26-,31+;;/m1../s1
InChIKeyCMTHCXSZQVGFKW-RSQYXNFPSA-N
MW770.80 g/mol
LogP6.49
Rot. Bonds14

About (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane

(2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane (PubChem CID 164966172) has the molecular formula C37H41Cl2N5O5S2 and a molecular weight of 770.80 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane
PubChem CID164966172
Molecular FormulaC37H41Cl2N5O5S2
Molecular Weight770.80 g/mol
Exact Mass769.19
IUPAC Name(2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane
SMILESCOc1cc(Cn2nnc3c(-c4cccc(-c5ccc(CCC[C@@H]6CCC(=O)N6)cc5)c4Cl)cccc32)c(Cl)cc1CN[C@@H](CO)C(=O)O.S.S
InChIInChI=1S/C37H37Cl2N5O5.2H2S/c1-49-33-18-25(30(38)17-24(33)19-40-31(21-45)37(47)48)20-44-32-10-4-9-29(36(32)42-43-44)28-8-3-7-27(35(28)39)23-13-11-22(12-14-23)5-2-6-26-15-16-34(46)41-26;;/h3-4,7-14,17-18,26,31,40,45H,2,5-6,15-16,19-21H2,1H3,(H,41,46)(H,47,48);2*1H2/t26-,31+;;/m1../s1
InChIKeyCMTHCXSZQVGFKW-RSQYXNFPSA-N
XLogP6.49
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.80
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane with MolForge

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Related Compounds

2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 167201356
(2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 156559477
2-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156560129
(2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156560094
2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid
CID 166905817
2-[[5-chloro-4-[[6-chloro-4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanal
CID 156559525
(2S)-2-[[5-chloro-4-[[4-[2-chloro-5-methyl-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156559693
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[2,4-dichloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156559983
(2S)-2-[[5-chloro-4-[[4-[2-cyano-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156560096
tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 167363308
(3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-chloro-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 156560020
2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 167201269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane?
The IUPAC name of (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane (CID 164966172) is (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane.
What is the SMILES notation for (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane?
The canonical SMILES for (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane is COc1cc(Cn2nnc3c(-c4cccc(-c5ccc(CCC[C@@H]6CCC(=O)N6)cc5)c4Cl)cccc32)c(Cl)cc1CN[C@@H](CO)C(=O)O.S.S.
What is the InChIKey of (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane?
The InChIKey is CMTHCXSZQVGFKW-RSQYXNFPSA-N. The full InChI is InChI=1S/C37H37Cl2N5O5.2H2S/c1-49-33-18-25(30(38)17-24(33)19-40-31(21-45)37(47)48)20-44-32-10-4-9-29(36(32)42-43-44)28-8-3-7-27(35(28)39)23-13-11-22(12-14-23)5-2-6-26-15-16-34(46)41-26;;/h3-4,7-14,17-18,26,31,40,45H,2,5-6,15-16,19-21H2,1H3,(H,41,46)(H,47,48);2*1H2/t26-,31+;;/m1../s1.
What are the key properties of (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane?
(2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane has a molecular weight of 770.80 g/mol, XLogP of 6.49, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[4-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]phenyl]phenyl]benzotriazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid;sulfane is sourced from PubChem (CID 164966172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).