(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide

C29H51N7O8 — CID 121479230

IUPAC(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide
SMILESCC(C)CCC(=O)N(C)C(=O)N(C)C(=O)N(C)[C@H](C(=O)NC(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(N)=O)[C@@H]1OCC[C@H]1C
InChIInChI=1S/C29H51N7O8/c1-16(2)11-12-21(37)34(8)28(42)36(10)29(43)35(9)22(23-18(5)13-14-44-23)25(39)32-27(41)31-19(6)26(40)33(7)20(24(30)38)15-17(3)4/h16-20,22-23H,11-15H2,1-10H3,(H2,30,38)(H2,31,32,39,41)/t18-,19-,20+,22+,23-/m1/s1
InChIKeyZCHFEFIGPKTBNK-BQLVWXCYSA-N
MW625.77 g/mol
LogP1.35
Rot. Bonds12

About (2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide

(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide (PubChem CID 121479230) has the molecular formula C29H51N7O8 and a molecular weight of 625.77 g/mol. Its IUPAC name is (2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide
PubChem CID121479230
Molecular FormulaC29H51N7O8
Molecular Weight625.77 g/mol
Exact Mass625.38
IUPAC Name(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide
SMILESCC(C)CCC(=O)N(C)C(=O)N(C)C(=O)N(C)[C@H](C(=O)NC(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(N)=O)[C@@H]1OCC[C@H]1C
InChIInChI=1S/C29H51N7O8/c1-16(2)11-12-21(37)34(8)28(42)36(10)29(43)35(9)22(23-18(5)13-14-44-23)25(39)32-27(41)31-19(6)26(40)33(7)20(24(30)38)15-17(3)4/h16-20,22-23H,11-15H2,1-10H3,(H2,30,38)(H2,31,32,39,41)/t18-,19-,20+,22+,23-/m1/s1
InChIKeyZCHFEFIGPKTBNK-BQLVWXCYSA-N
XLogP1.35
TPSA191.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.77
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide with MolForge

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Related Compounds

N-[(2S)-1-[[(1S)-2-amino-1-[(2R,3R)-3-methyloxolan-2-yl]-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethylpentanamide
CID 121479323
(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide
CID 121479367
(2S,3R,4R)-N-[(2S)-1-[[(E)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxobut-2-en-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-6-oxohexanamide
CID 118888259
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-hydroxyacetyl]-methylamino]-4-methylpentanamide
CID 90429913
(2S)-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
CID 122467702
(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-(propanoylamino)acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide
CID 121479233
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide
CID 118882604
(2S)-N,4-dimethyl-2-[methyl-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]-N-[(2S)-4-methyl-1-[methyl-[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 58616910
(Z,3S,4R)-N-[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
CID 135291245
N-(2-bromo-4-methylpentyl)-3-methyloxolane-2-carboxamide
CID 107157668
(2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide
CID 87281087
N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 70567557

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide (CID 121479230) is (2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide is CC(C)CCC(=O)N(C)C(=O)N(C)C(=O)N(C)[C@H](C(=O)NC(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(N)=O)[C@@H]1OCC[C@H]1C.
What is the InChIKey of (2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide?
The InChIKey is ZCHFEFIGPKTBNK-BQLVWXCYSA-N. The full InChI is InChI=1S/C29H51N7O8/c1-16(2)11-12-21(37)34(8)28(42)36(10)29(43)35(9)22(23-18(5)13-14-44-23)25(39)32-27(41)31-19(6)26(40)33(7)20(24(30)38)15-17(3)4/h16-20,22-23H,11-15H2,1-10H3,(H2,30,38)(H2,31,32,39,41)/t18-,19-,20+,22+,23-/m1/s1.
What are the key properties of (2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide?
(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide has a molecular weight of 625.77 g/mol, XLogP of 1.35, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[methyl-[methyl-[methyl(4-methylpentanoyl)carbamoyl]carbamoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]carbamoylamino]propanoyl]amino]pentanamide is sourced from PubChem (CID 121479230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).