(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

C33H57N5O4 — CID 122201493

IUPAC(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
SMILESCN[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C33H57N5O4/c1-21(2)20-26(36(10)32(41)27(34-9)22(3)4)31(40)38(12)29(24(7)8)33(42)37(11)28(23(5)6)30(39)35-19-18-25-16-14-13-15-17-25/h13-17,21-24,26-29,34H,18-20H2,1-12H3,(H,35,39)/t26-,27-,28-,29-/m0/s1
InChIKeyPTBHHTLZYZRKPA-DZUOILHNSA-N
MW587.85 g/mol
LogP3.43
Rot. Bonds16

About (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

(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 (PubChem CID 122201493) has the molecular formula C33H57N5O4 and a molecular weight of 587.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122201493
Molecular FormulaC33H57N5O4
Molecular Weight587.85 g/mol
Exact Mass587.44
IUPAC Name(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
SMILESCN[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C33H57N5O4/c1-21(2)20-26(36(10)32(41)27(34-9)22(3)4)31(40)38(12)29(24(7)8)33(42)37(11)28(23(5)6)30(39)35-19-18-25-16-14-13-15-17-25/h13-17,21-24,26-29,34H,18-20H2,1-12H3,(H,35,39)/t26-,27-,28-,29-/m0/s1
InChIKeyPTBHHTLZYZRKPA-DZUOILHNSA-N
XLogP3.43
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.85
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(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
(2R)-N,3-dimethyl-2-(methylamino)-N-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]butanamide
CID 73331912
(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-amino-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]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide
CID 139591164
(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-[(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
(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-[[(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
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1ccccc1)C(C)C)C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is PTBHHTLZYZRKPA-DZUOILHNSA-N. The full InChI is InChI=1S/C33H57N5O4/c1-21(2)20-26(36(10)32(41)27(34-9)22(3)4)31(40)38(12)29(24(7)8)33(42)37(11)28(23(5)6)30(39)35-19-18-25-16-14-13-15-17-25/h13-17,21-24,26-29,34H,18-20H2,1-12H3,(H,35,39)/t26-,27-,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 587.85 g/mol, XLogP of 3.43, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122201493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).