(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide

C157H200N20O16S — CID 159653073

IUPAC(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NS(C)(=O)=O.CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1cccc2ccccc12.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1cccc2ccccc12)C(C)(C)C
InChIInChI=1S/C44H53N5O5.C40H49N5O3.C37H49N5O5S.C36H49N5O3/c1-33(45-2)41(50)46-39(26-25-34-16-7-3-8-17-34)43(52)49-28-15-24-38(49)31-48(29-27-35-18-9-4-10-19-35)42(51)40(30-36-20-11-5-12-21-36)47-44(53)54-32-37-22-13-6-14-23-37;1-29(42-2)38(46)43-37(23-22-30-13-5-3-6-14-30)40(48)45-25-12-20-34(45)28-44(26-24-31-15-7-4-8-16-31)39(47)36(41)27-33-19-11-18-32-17-9-10-21-35(32)33;1-28(38-2)35(43)39-33(22-21-29-14-7-4-8-15-29)37(45)42-24-13-20-32(42)27-41(25-23-30-16-9-5-10-17-30)36(44)34(40-48(3,46)47)26-31-18-11-6-12-19-31;1-25(38-5)33(42)39-32(36(2,3)4)35(44)41-21-12-18-29(41)24-40(22-20-26-13-7-6-8-14-26)34(43)31(37)23-28-17-11-16-27-15-9-10-19-30(27)28/h3-14,16-23,33,38-40,45H,15,24-32H2,1-2H3,(H,46,50)(H,47,53);3-11,13-19,21,29,34,36-37,42H,12,20,22-28,41H2,1-2H3,(H,43,46);4-12,14-19,28,32-34,38,40H,13,20-27H2,1-3H3,(H,39,43);6-11,13-17,19,25,29,31-32,38H,12,18,20-24,37H2,1-5H3,(H,39,42)/t33-,38-,39-,40+;29-,34-,36+,37-;28-,32-,33-,34+;25-,29-,31+,32+/m0000/s1
InChIKeyMRVAIMZNBMNMOB-GNHNGUGNSA-N
MW2655.52 g/mol
LogP16.65
Rot. Bonds62

About (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide

(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide (PubChem CID 159653073) has the molecular formula C157H200N20O16S and a molecular weight of 2655.52 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
PubChem CID159653073
Molecular FormulaC157H200N20O16S
Molecular Weight2655.52 g/mol
Exact Mass2653.52
IUPAC Name(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NS(C)(=O)=O.CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1cccc2ccccc12.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1cccc2ccccc12)C(C)(C)C
InChIInChI=1S/C44H53N5O5.C40H49N5O3.C37H49N5O5S.C36H49N5O3/c1-33(45-2)41(50)46-39(26-25-34-16-7-3-8-17-34)43(52)49-28-15-24-38(49)31-48(29-27-35-18-9-4-10-19-35)42(51)40(30-36-20-11-5-12-21-36)47-44(53)54-32-37-22-13-6-14-23-37;1-29(42-2)38(46)43-37(23-22-30-13-5-3-6-14-30)40(48)45-25-12-20-34(45)28-44(26-24-31-15-7-4-8-16-31)39(47)36(41)27-33-19-11-18-32-17-9-10-21-35(32)33;1-28(38-2)35(43)39-33(22-21-29-14-7-4-8-15-29)37(45)42-24-13-20-32(42)27-41(25-23-30-16-9-5-10-17-30)36(44)34(40-48(3,46)47)26-31-18-11-6-12-19-31;1-25(38-5)33(42)39-32(36(2,3)4)35(44)41-21-12-18-29(41)24-40(22-20-26-13-7-6-8-14-26)34(43)31(37)23-28-17-11-16-27-15-9-10-19-30(27)28/h3-14,16-23,33,38-40,45H,15,24-32H2,1-2H3,(H,46,50)(H,47,53);3-11,13-19,21,29,34,36-37,42H,12,20,22-28,41H2,1-2H3,(H,43,46);4-12,14-19,28,32-34,38,40H,13,20-27H2,1-3H3,(H,39,43);6-11,13-17,19,25,29,31-32,38H,12,18,20-24,37H2,1-5H3,(H,39,42)/t33-,38-,39-,40+;29-,34-,36+,37-;28-,32-,33-,34+;25-,29-,31+,32+/m0000/s1
InChIKeyMRVAIMZNBMNMOB-GNHNGUGNSA-N
XLogP16.65
TPSA463.54 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds62
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002655.52
LogP ≤ 516.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Analyze (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide with MolForge

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Related Compounds

(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide
CID 59423296
(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide
CID 58756378
(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 58756396
(2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 143447742
(2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25074060
4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 15947861
benzyl N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]carbamate
CID 15948449
(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-1-[(2S)-2-[[(2-aminoacetyl)-(3-phenylpropyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-phenylpropanamide;benzyl N-[[(2S)-1-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;benzyl N-[2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamate
CID 159518870
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 53373863
(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide
CID 143330245
(2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25071883

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide?
The IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide (CID 159653073) is (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide is CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NS(C)(=O)=O.CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1cccc2ccccc12.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1cccc2ccccc12)C(C)(C)C.
What is the InChIKey of (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide?
The InChIKey is MRVAIMZNBMNMOB-GNHNGUGNSA-N. The full InChI is InChI=1S/C44H53N5O5.C40H49N5O3.C37H49N5O5S.C36H49N5O3/c1-33(45-2)41(50)46-39(26-25-34-16-7-3-8-17-34)43(52)49-28-15-24-38(49)31-48(29-27-35-18-9-4-10-19-35)42(51)40(30-36-20-11-5-12-21-36)47-44(53)54-32-37-22-13-6-14-23-37;1-29(42-2)38(46)43-37(23-22-30-13-5-3-6-14-30)40(48)45-25-12-20-34(45)28-44(26-24-31-15-7-4-8-16-31)39(47)36(41)27-33-19-11-18-32-17-9-10-21-35(32)33;1-28(38-2)35(43)39-33(22-21-29-14-7-4-8-15-29)37(45)42-24-13-20-32(42)27-41(25-23-30-16-9-5-10-17-30)36(44)34(40-48(3,46)47)26-31-18-11-6-12-19-31;1-25(38-5)33(42)39-32(36(2,3)4)35(44)41-21-12-18-29(41)24-40(22-20-26-13-7-6-8-14-26)34(43)31(37)23-28-17-11-16-27-15-9-10-19-30(27)28/h3-14,16-23,33,38-40,45H,15,24-32H2,1-2H3,(H,46,50)(H,47,53);3-11,13-19,21,29,34,36-37,42H,12,20,22-28,41H2,1-2H3,(H,43,46);4-12,14-19,28,32-34,38,40H,13,20-27H2,1-3H3,(H,39,43);6-11,13-17,19,25,29,31-32,38H,12,18,20-24,37H2,1-5H3,(H,39,42)/t33-,38-,39-,40+;29-,34-,36+,37-;28-,32-,33-,34+;25-,29-,31+,32+/m0000/s1.
What are the key properties of (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide?
(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide has a molecular weight of 2655.52 g/mol, XLogP of 16.65, 62 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;(2R)-2-amino-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide;benzyl N-[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(2R)-2-(methanesulfonamido)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 159653073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).