(2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide

C32H46N6O6S — CID 162533668

IUPAC(2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
SMILESCc1cnc(C(=O)[C@@H](C[C@H]2CCNC2=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)COc2cccc(N(C)C)c2)C(C)C)s1
InChIInChI=1S/C32H46N6O6S/c1-18(2)13-25(30(42)35-24(14-21-11-12-33-29(21)41)28(40)32-34-16-20(5)45-32)36-31(43)27(19(3)4)37-26(39)17-44-23-10-8-9-22(15-23)38(6)7/h8-10,15-16,18-19,21,24-25,27H,11-14,17H2,1-7H3,(H,33,41)(H,35,42)(H,36,43)(H,37,39)/t21-,24-,25-,27-/m1/s1
InChIKeyCEZLCCHFGRIUBL-VBCUVWSKSA-N
MW642.82 g/mol
LogP2.46
Rot. Bonds16

About (2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide

(2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide (PubChem CID 162533668) has the molecular formula C32H46N6O6S and a molecular weight of 642.82 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
PubChem CID162533668
Molecular FormulaC32H46N6O6S
Molecular Weight642.82 g/mol
Exact Mass642.32
IUPAC Name(2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
SMILESCc1cnc(C(=O)[C@@H](C[C@H]2CCNC2=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)COc2cccc(N(C)C)c2)C(C)C)s1
InChIInChI=1S/C32H46N6O6S/c1-18(2)13-25(30(42)35-24(14-21-11-12-33-29(21)41)28(40)32-34-16-20(5)45-32)36-31(43)27(19(3)4)37-26(39)17-44-23-10-8-9-22(15-23)38(6)7/h8-10,15-16,18-19,21,24-25,27H,11-14,17H2,1-7H3,(H,33,41)(H,35,42)(H,36,43)(H,37,39)/t21-,24-,25-,27-/m1/s1
InChIKeyCEZLCCHFGRIUBL-VBCUVWSKSA-N
XLogP2.46
TPSA158.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.82
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide with MolForge

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Related Compounds

(2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide
CID 162533593
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylpentanamide
CID 71739978
(2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide
CID 162533725
benzyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71508332
N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166744746
methyl (2S)-2-[[(2S)-2-[[2-[hydroxy(methyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166840505
(2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 146037596
N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]pentanamide
CID 171530282
[(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate
CID 175373227
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 146672918
N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-3-carboxamide
CID 72708469
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate
CID 156882236

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide?
The IUPAC name of (2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide (CID 162533668) is (2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide?
The canonical SMILES for (2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide is Cc1cnc(C(=O)[C@@H](C[C@H]2CCNC2=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)COc2cccc(N(C)C)c2)C(C)C)s1.
What is the InChIKey of (2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide?
The InChIKey is CEZLCCHFGRIUBL-VBCUVWSKSA-N. The full InChI is InChI=1S/C32H46N6O6S/c1-18(2)13-25(30(42)35-24(14-21-11-12-33-29(21)41)28(40)32-34-16-20(5)45-32)36-31(43)27(19(3)4)37-26(39)17-44-23-10-8-9-22(15-23)38(6)7/h8-10,15-16,18-19,21,24-25,27H,11-14,17H2,1-7H3,(H,33,41)(H,35,42)(H,36,43)(H,37,39)/t21-,24-,25-,27-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide?
(2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide has a molecular weight of 642.82 g/mol, XLogP of 2.46, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2R)-1-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide is sourced from PubChem (CID 162533668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).