methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate

C23H40N4O6 — CID 101115101

IUPACmethyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate
SMILESC=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C23H40N4O6/c1-12(2)10-17(26-19(28)14(5)6)21(30)24-15(7)20(29)27-18(11-13(3)4)22(31)25-16(8)23(32)33-9/h12-13,15-18H,5,10-11H2,1-4,6-9H3,(H,24,30)(H,25,31)(H,26,28)(H,27,29)/t15-,16-,17-,18-/m0/s1
InChIKeyVELWHKQEEKHOOV-XSLAGTTESA-N
MW468.60 g/mol
LogP0.81
Rot. Bonds13

About methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate (PubChem CID 101115101) has the molecular formula C23H40N4O6 and a molecular weight of 468.60 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate
PubChem CID101115101
Molecular FormulaC23H40N4O6
Molecular Weight468.60 g/mol
Exact Mass468.29
IUPAC Namemethyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate
SMILESC=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C23H40N4O6/c1-12(2)10-17(26-19(28)14(5)6)21(30)24-15(7)20(29)27-18(11-13(3)4)22(31)25-16(8)23(32)33-9/h12-13,15-18H,5,10-11H2,1-4,6-9H3,(H,24,30)(H,25,31)(H,26,28)(H,27,29)/t15-,16-,17-,18-/m0/s1
InChIKeyVELWHKQEEKHOOV-XSLAGTTESA-N
XLogP0.81
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate
CID 46867428
methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963905
methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963903
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 134738209
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175717143
2-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 4584163
ethyl 2-(2-methylprop-2-enoylamino)propanoate
CID 86135895
methyl 2-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62669479
(3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 102061471
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 25120391

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate (CID 101115101) is methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate is C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate?
The InChIKey is VELWHKQEEKHOOV-XSLAGTTESA-N. The full InChI is InChI=1S/C23H40N4O6/c1-12(2)10-17(26-19(28)14(5)6)21(30)24-15(7)20(29)27-18(11-13(3)4)22(31)25-16(8)23(32)33-9/h12-13,15-18H,5,10-11H2,1-4,6-9H3,(H,24,30)(H,25,31)(H,26,28)(H,27,29)/t15-,16-,17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate has a molecular weight of 468.60 g/mol, XLogP of 0.81, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate is sourced from PubChem (CID 101115101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).