(2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide

C44H73N7O6S — CID 162850362

IUPAC(2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide
SMILESC#CCCCC[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)C(C(=O)N(C)[C@H](C(=O)N(C)C(C(=O)N1CCC[C@H]1c1nccs1)C(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C44H73N7O6S/c1-17-18-19-20-22-31(10)39(52)46(12)32(11)40(53)47(13)34(27(2)3)41(54)48(14)35(28(4)5)42(55)49(15)36(29(6)7)43(56)50(16)37(30(8)9)44(57)51-25-21-23-33(51)38-45-24-26-58-38/h1,24,26-37H,18-23,25H2,2-16H3/t31-,32+,33+,34+,35?,36+,37?/m1/s1
InChIKeyHAXFUPMEEWESKW-TVLAQMFFSA-N
MW828.18 g/mol
LogP5.42
Rot. Bonds20

About (2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide

(2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide (PubChem CID 162850362) has the molecular formula C44H73N7O6S and a molecular weight of 828.18 g/mol. Its IUPAC name is (2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide.

Molecular Properties

Compound Name(2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide
PubChem CID162850362
Molecular FormulaC44H73N7O6S
Molecular Weight828.18 g/mol
Exact Mass827.53
IUPAC Name(2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide
SMILESC#CCCCC[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)C(C(=O)N(C)[C@H](C(=O)N(C)C(C(=O)N1CCC[C@H]1c1nccs1)C(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C44H73N7O6S/c1-17-18-19-20-22-31(10)39(52)46(12)32(11)40(53)47(13)34(27(2)3)41(54)48(14)35(28(4)5)42(55)49(15)36(29(6)7)43(56)50(16)37(30(8)9)44(57)51-25-21-23-33(51)38-45-24-26-58-38/h1,24,26-37H,18-23,25H2,2-16H3/t31-,32+,33+,34+,35?,36+,37?/m1/s1
InChIKeyHAXFUPMEEWESKW-TVLAQMFFSA-N
XLogP5.42
TPSA134.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.18
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide?
The IUPAC name of (2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide (CID 162850362) is (2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide.
What is the SMILES notation for (2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide?
The canonical SMILES for (2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide is C#CCCCC[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)C(C(=O)N(C)[C@H](C(=O)N(C)C(C(=O)N1CCC[C@H]1c1nccs1)C(C)C)C(C)C)C(C)C)C(C)C.
What is the InChIKey of (2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide?
The InChIKey is HAXFUPMEEWESKW-TVLAQMFFSA-N. The full InChI is InChI=1S/C44H73N7O6S/c1-17-18-19-20-22-31(10)39(52)46(12)32(11)40(53)47(13)34(27(2)3)41(54)48(14)35(28(4)5)42(55)49(15)36(29(6)7)43(56)50(16)37(30(8)9)44(57)51-25-21-23-33(51)38-45-24-26-58-38/h1,24,26-37H,18-23,25H2,2-16H3/t31-,32+,33+,34+,35?,36+,37?/m1/s1.
What are the key properties of (2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide?
(2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide has a molecular weight of 828.18 g/mol, XLogP of 5.42, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,2-dimethyl-N-[(2S)-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oct-7-ynamide is sourced from PubChem (CID 162850362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).