(2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C19H30N4O6 — CID 67669328

IUPAC(2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESC=CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C19H30N4O6/c1-5-15(24)22-13(9-11(2)3)17(26)20-10-16(25)23-8-6-7-14(23)18(27)21-12(4)19(28)29/h5,11-14H,1,6-10H2,2-4H3,(H,20,26)(H,21,27)(H,22,24)(H,28,29)/t12-,13-,14-/m0/s1
InChIKeyARUJDSWKTKVZKU-IHRRRGAJSA-N
MW410.47 g/mol
LogP-0.60
Rot. Bonds10

About (2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 67669328) has the molecular formula C19H30N4O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID67669328
Molecular FormulaC19H30N4O6
Molecular Weight410.47 g/mol
Exact Mass410.22
IUPAC Name(2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESC=CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C19H30N4O6/c1-5-15(24)22-13(9-11(2)3)17(26)20-10-16(25)23-8-6-7-14(23)18(27)21-12(4)19(28)29/h5,11-14H,1,6-10H2,2-4H3,(H,20,26)(H,21,27)(H,22,24)(H,28,29)/t12-,13-,14-/m0/s1
InChIKeyARUJDSWKTKVZKU-IHRRRGAJSA-N
XLogP-0.60
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

L-Valyl-L-prolyl-L-leucine
CID 146208
Hexapeptide-12
CID 10097423
Valyl-glycyl-valyl-alanyl-prolyl-glycine
CID 124934
H-Val-Ile-Leu-Pro-Ala-Gly-OH
CID 44277649
Ac-Pro-Leu-Gly-Gly-OH
CID 71456012
H-Val-Gly-Ala-Pro-Gly-OH
CID 71456013
Galeapeptin GP795
CID 168010296
Valyl-prolyl-glycyl-valyl-glycine
CID 6452594
Valyl-alanyl-prolyl-glycine
CID 6455376
Leu-Pro-Gly
CID 51037952
(S)-2-((S)-1-((S)-2-Amino-3-methylbutanoyl)pyrrolidine-2-carboxamido)-4-methylpentanoic acid
CID 4311310
H-Pro-leu-gly-gly-OH
CID 4369561

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 67669328) is (2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid is C=CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is ARUJDSWKTKVZKU-IHRRRGAJSA-N. The full InChI is InChI=1S/C19H30N4O6/c1-5-15(24)22-13(9-11(2)3)17(26)20-10-16(25)23-8-6-7-14(23)18(27)21-12(4)19(28)29/h5,11-14H,1,6-10H2,2-4H3,(H,20,26)(H,21,27)(H,22,24)(H,28,29)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 410.47 g/mol, XLogP of -0.60, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67669328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).