(2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide

C44H77N7O6 — CID 122201503

IUPAC(2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide
SMILESCN[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C44H77N7O6/c1-26(2)33(45-13)40(53)48(15)35(28(5)6)42(55)50(17)37(30(9)10)44(57)51(18)38(31(11)12)43(56)49(16)36(29(7)8)41(54)47(14)34(27(3)4)39(52)46-25-24-32-22-20-19-21-23-32/h19-23,26-31,33-38,45H,24-25H2,1-18H3,(H,46,52)/t33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyYJPXWUKGUNJWHD-JPRYDEJLSA-N
MW800.14 g/mol
LogP4.00
Rot. Bonds21

About (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide

(2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide (PubChem CID 122201503) has the molecular formula C44H77N7O6 and a molecular weight of 800.14 g/mol. Its IUPAC name is (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide
PubChem CID122201503
Molecular FormulaC44H77N7O6
Molecular Weight800.14 g/mol
Exact Mass799.59
IUPAC Name(2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide
SMILESCN[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C44H77N7O6/c1-26(2)33(45-13)40(53)48(15)35(28(5)6)42(55)50(17)37(30(9)10)44(57)51(18)38(31(11)12)43(56)49(16)36(29(7)8)41(54)47(14)34(27(3)4)39(52)46-25-24-32-22-20-19-21-23-32/h19-23,26-31,33-38,45H,24-25H2,1-18H3,(H,46,52)/t33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyYJPXWUKGUNJWHD-JPRYDEJLSA-N
XLogP4.00
TPSA142.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500800.14
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]butanamide
CID 122201609
(2S)-3-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide
CID 122201531
(2S)-N,4-dimethyl-2-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
CID 122201493
(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-N-(2-phenylethyl)pentanamide
CID 122201431
(2R)-N,3-dimethyl-2-(methylamino)-N-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]butanamide
CID 73331912
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-hydroxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 122201632
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide
CID 122201491
(2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 139588762
(2S)-N,4-dimethyl-2-(methylamino)-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 122201562
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 122201626
(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
CID 73332382
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 122201608

Frequently Asked Questions

What is the IUPAC name of (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide?
The IUPAC name of (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide (CID 122201503) is (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide.
What is the SMILES notation for (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide?
The canonical SMILES for (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide is CN[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C.
What is the InChIKey of (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide?
The InChIKey is YJPXWUKGUNJWHD-JPRYDEJLSA-N. The full InChI is InChI=1S/C44H77N7O6/c1-26(2)33(45-13)40(53)48(15)35(28(5)6)42(55)50(17)37(30(9)10)44(57)51(18)38(31(11)12)43(56)49(16)36(29(7)8)41(54)47(14)34(27(3)4)39(52)46-25-24-32-22-20-19-21-23-32/h19-23,26-31,33-38,45H,24-25H2,1-18H3,(H,46,52)/t33-,34-,35-,36-,37-,38-/m0/s1.
What are the key properties of (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide?
(2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide has a molecular weight of 800.14 g/mol, XLogP of 4.00, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide is sourced from PubChem (CID 122201503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).