tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate

C38H55ClN4O10S — CID 59227062

IUPACtert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate
SMILESCOC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCC(CCN)CCC(=O)OC(C)(C)C)NS(C)(=O)=O
InChIInChI=1S/C38H55ClN4O10S/c1-38(2,3)53-33(44)18-14-25(19-20-40)13-17-30(42-54(5,49)50)36(47)43-23-29(52-24-27-11-15-28(39)16-12-27)22-32(43)35(46)41-31(34(45)37(48)51-4)21-26-9-7-6-8-10-26/h6-12,15-16,25,29-32,34,42,45H,13-14,17-24,40H2,1-5H3,(H,41,46)/t25?,29-,30-,31+,32+,34?/m1/s1
InChIKeyKKUYQEBXAXPKLZ-PMZNAHRDSA-N
MW795.40 g/mol
LogP2.87
Rot. Bonds20

About tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate

tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate (PubChem CID 59227062) has the molecular formula C38H55ClN4O10S and a molecular weight of 795.40 g/mol. Its IUPAC name is tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate.

Molecular Properties

Compound Nametert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate
PubChem CID59227062
Molecular FormulaC38H55ClN4O10S
Molecular Weight795.40 g/mol
Exact Mass794.33
IUPAC Nametert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate
SMILESCOC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCC(CCN)CCC(=O)OC(C)(C)C)NS(C)(=O)=O
InChIInChI=1S/C38H55ClN4O10S/c1-38(2,3)53-33(44)18-14-25(19-20-40)13-17-30(42-54(5,49)50)36(47)43-23-29(52-24-27-11-15-28(39)16-12-27)22-32(43)35(46)41-31(34(45)37(48)51-4)21-26-9-7-6-8-10-26/h6-12,15-16,25,29-32,34,42,45H,13-14,17-24,40H2,1-5H3,(H,41,46)/t25?,29-,30-,31+,32+,34?/m1/s1
InChIKeyKKUYQEBXAXPKLZ-PMZNAHRDSA-N
XLogP2.87
TPSA203.66 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.40
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate with MolForge

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Related Compounds

boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate
CID 160696071
tert-butyl 4-[(3R)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-cyclohexyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate
CID 59490975
(2S,4R)-N-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
CID 59765340
tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate
CID 59013314
tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate
CID 91116180
(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
CID 59013202
(4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-(furan-2-yl)-1-oxopropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
CID 143733799
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 142089520
2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid
CID 58606295
(4R)-N-[(2S,3S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxopentan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
CID 143733828
(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide
CID 143722417
N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide
CID 58474020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate?
The IUPAC name of tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate (CID 59227062) is tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate.
What is the SMILES notation for tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate?
The canonical SMILES for tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate is COC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCC(CCN)CCC(=O)OC(C)(C)C)NS(C)(=O)=O.
What is the InChIKey of tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate?
The InChIKey is KKUYQEBXAXPKLZ-PMZNAHRDSA-N. The full InChI is InChI=1S/C38H55ClN4O10S/c1-38(2,3)53-33(44)18-14-25(19-20-40)13-17-30(42-54(5,49)50)36(47)43-23-29(52-24-27-11-15-28(39)16-12-27)22-32(43)35(46)41-31(34(45)37(48)51-4)21-26-9-7-6-8-10-26/h6-12,15-16,25,29-32,34,42,45H,13-14,17-24,40H2,1-5H3,(H,41,46)/t25?,29-,30-,31+,32+,34?/m1/s1.
What are the key properties of tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate?
tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate has a molecular weight of 795.40 g/mol, XLogP of 2.87, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-4-(2-aminoethyl)-8-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-2-[[(2S)-3-hydroxy-4-methoxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-(methanesulfonamido)-8-oxooctanoate is sourced from PubChem (CID 59227062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).