(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C30H44N4O6S2 — CID 59423152

IUPAC(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1)C(C)(C)C
InChIInChI=1S/C30H44N4O6S2/c1-22(31-5)28(35)32-27(30(2,3)4)29(36)34-19-10-13-24(34)21-33(20-18-23-11-8-7-9-12-23)42(39,40)26-16-14-25(15-17-26)41(6,37)38/h7-9,11-12,14-17,22,24,27,31H,10,13,18-21H2,1-6H3,(H,32,35)/t22-,24-,27+/m0/s1
InChIKeyANHPGGKEDZHHRZ-WFIHMLKPSA-N
MW620.84 g/mol
LogP2.45
Rot. Bonds12

About (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 59423152) has the molecular formula C30H44N4O6S2 and a molecular weight of 620.84 g/mol. Its IUPAC name is (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID59423152
Molecular FormulaC30H44N4O6S2
Molecular Weight620.84 g/mol
Exact Mass620.27
IUPAC Name(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1)C(C)(C)C
InChIInChI=1S/C30H44N4O6S2/c1-22(31-5)28(35)32-27(30(2,3)4)29(36)34-19-10-13-24(34)21-33(20-18-23-11-8-7-9-12-23)42(39,40)26-16-14-25(15-17-26)41(6,37)38/h7-9,11-12,14-17,22,24,27,31H,10,13,18-21H2,1-6H3,(H,32,35)/t22-,24-,27+/m0/s1
InChIKeyANHPGGKEDZHHRZ-WFIHMLKPSA-N
XLogP2.45
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.84
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
CID 89323387
(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
(2S)-N-[(2S,3R)-1-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[2-[(2R,3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyethoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 88883120
(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)-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
(2S)-N-[(2S,3R)-1-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25016085
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
(2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157312623
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)-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-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 11648369

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 59423152) is (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is ANHPGGKEDZHHRZ-WFIHMLKPSA-N. The full InChI is InChI=1S/C30H44N4O6S2/c1-22(31-5)28(35)32-27(30(2,3)4)29(36)34-19-10-13-24(34)21-33(20-18-23-11-8-7-9-12-23)42(39,40)26-16-14-25(15-17-26)41(6,37)38/h7-9,11-12,14-17,22,24,27,31H,10,13,18-21H2,1-6H3,(H,32,35)/t22-,24-,27+/m0/s1.
What are the key properties of (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 620.84 g/mol, XLogP of 2.45, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 59423152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).