(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C48H75N11O10S — CID 134576765

IUPAC(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)CCCn1cc(CN2C(=O)C=CC2=O)nn1)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)C(C)C
InChIInChI=1S/C48H75N11O10S/c1-13-32(4)43(56(10)47(65)42(31(2)3)50-48(54(6)7)55(8)9)38(68-11)28-41(62)58-25-17-21-37(58)44(69-12)33(5)45(63)49-36(27-34-19-15-14-16-20-34)46(64)52-70(66,67)26-18-24-57-29-35(51-53-57)30-59-39(60)22-23-40(59)61/h14-16,19-20,22-23,29,31-33,36-38,42-44H,13,17-18,21,24-28,30H2,1-12H3,(H,49,63)(H,52,64)/t32-,33+,36-,37?,38+,42-,43?,44+/m0/s1
InChIKeyIGBCSHCGTOOQNN-FODLPJJLSA-N
MW998.26 g/mol
LogP1.69
Rot. Bonds25

About (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 134576765) has the molecular formula C48H75N11O10S and a molecular weight of 998.26 g/mol. Its IUPAC name is (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID134576765
Molecular FormulaC48H75N11O10S
Molecular Weight998.26 g/mol
Exact Mass997.54
IUPAC Name(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)CCCn1cc(CN2C(=O)C=CC2=O)nn1)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)C(C)C
InChIInChI=1S/C48H75N11O10S/c1-13-32(4)43(56(10)47(65)42(31(2)3)50-48(54(6)7)55(8)9)38(68-11)28-41(62)58-25-17-21-37(58)44(69-12)33(5)45(63)49-36(27-34-19-15-14-16-20-34)46(64)52-70(66,67)26-18-24-57-29-35(51-53-57)30-59-39(60)22-23-40(59)61/h14-16,19-20,22-23,29,31-33,36-38,42-44H,13,17-18,21,24-28,30H2,1-12H3,(H,49,63)(H,52,64)/t32-,33+,36-,37?,38+,42-,43?,44+/m0/s1
InChIKeyIGBCSHCGTOOQNN-FODLPJJLSA-N
XLogP1.69
TPSA238.35 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide with MolForge

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Related Compounds

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide
CID 118577666
3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane
CID 144975482
(2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide
CID 157212891
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide
CID 159250033
2-[bis(dimethylamino)methylideneamino]-N-[1-[(2S)-2-[3-[[1-(1-hydroxypropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134562685
(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118577807
(2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide
CID 159147983
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-(2-aminooxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide
CID 140783495
1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 140749225
2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 134562703
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide
CID 159867212
N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(ethylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 134386014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 134576765) is (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)CCCn1cc(CN2C(=O)C=CC2=O)nn1)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)C(C)C.
What is the InChIKey of (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The InChIKey is IGBCSHCGTOOQNN-FODLPJJLSA-N. The full InChI is InChI=1S/C48H75N11O10S/c1-13-32(4)43(56(10)47(65)42(31(2)3)50-48(54(6)7)55(8)9)38(68-11)28-41(62)58-25-17-21-37(58)44(69-12)33(5)45(63)49-36(27-34-19-15-14-16-20-34)46(64)52-70(66,67)26-18-24-57-29-35(51-53-57)30-59-39(60)22-23-40(59)61/h14-16,19-20,22-23,29,31-33,36-38,42-44H,13,17-18,21,24-28,30H2,1-12H3,(H,49,63)(H,52,64)/t32-,33+,36-,37?,38+,42-,43?,44+/m0/s1.
What are the key properties of (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 998.26 g/mol, XLogP of 1.69, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 134576765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).