2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C20H36N4O5S — CID 18300121

IUPAC2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CC(C)C)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C20H36N4O5S/c1-5-12(4)16(18(26)22-14(10-30)20(28)29)23-17(25)15-7-6-8-24(15)19(27)13(21)9-11(2)3/h11-16,30H,5-10,21H2,1-4H3,(H,22,26)(H,23,25)(H,28,29)
InChIKeyNWOXHHUAUZGNFA-UHFFFAOYSA-N
MW444.60 g/mol
LogP0.38
Rot. Bonds11

About 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18300121) has the molecular formula C20H36N4O5S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID18300121
Molecular FormulaC20H36N4O5S
Molecular Weight444.60 g/mol
Exact Mass444.24
IUPAC Name2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CC(C)C)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C20H36N4O5S/c1-5-12(4)16(18(26)22-14(10-30)20(28)29)23-17(25)15-7-6-8-24(15)19(27)13(21)9-11(2)3/h11-16,30H,5-10,21H2,1-4H3,(H,22,26)(H,23,25)(H,28,29)
InChIKeyNWOXHHUAUZGNFA-UHFFFAOYSA-N
XLogP0.38
TPSA141.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18300126
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18482544
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18300325
6-amino-2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18260262
3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252293
(2S,3S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 10170261
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 22704338
(3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 155157027
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18300160
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18742883
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18746982
(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 25032919

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 18300121) is 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CC(C)C)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is NWOXHHUAUZGNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O5S/c1-5-12(4)16(18(26)22-14(10-30)20(28)29)23-17(25)15-7-6-8-24(15)19(27)13(21)9-11(2)3/h11-16,30H,5-10,21H2,1-4H3,(H,22,26)(H,23,25)(H,28,29).
What are the key properties of 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 444.60 g/mol, XLogP of 0.38, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18300121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).