(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

C27H50N6O7S — CID 71419988

IUPAC(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C27H50N6O7S/c1-9-14(5)20(25(37)29-17(8)27(39)40)33-24(36)19(12-41)31-26(38)21(15(6)10-2)32-23(35)18(11-13(3)4)30-22(34)16(7)28/h13-21,41H,9-12,28H2,1-8H3,(H,29,37)(H,30,34)(H,31,38)(H,32,35)(H,33,36)(H,39,40)/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyJTPHXAGPBAKWOV-QKSWPAOXSA-N
MW602.80 g/mol
LogP-0.07
Rot. Bonds18

About (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 71419988) has the molecular formula C27H50N6O7S and a molecular weight of 602.80 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID71419988
Molecular FormulaC27H50N6O7S
Molecular Weight602.80 g/mol
Exact Mass602.35
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C27H50N6O7S/c1-9-14(5)20(25(37)29-17(8)27(39)40)33-24(36)19(12-41)31-26(38)21(15(6)10-2)32-23(35)18(11-13(3)4)30-22(34)16(7)28/h13-21,41H,9-12,28H2,1-8H3,(H,29,37)(H,30,34)(H,31,38)(H,32,35)(H,33,36)(H,39,40)/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyJTPHXAGPBAKWOV-QKSWPAOXSA-N
XLogP-0.07
TPSA208.82 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 5-0.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18236358
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18256271
(3S)-3-amino-4-[[(2R)-1-[[(2S,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 170924111
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250675
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 134824964
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18748782
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18488859
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18236483
(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 145454781
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-2-phenylacetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid
CID 163073514
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18236239
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18233558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 71419988) is (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is JTPHXAGPBAKWOV-QKSWPAOXSA-N. The full InChI is InChI=1S/C27H50N6O7S/c1-9-14(5)20(25(37)29-17(8)27(39)40)33-24(36)19(12-41)31-26(38)21(15(6)10-2)32-23(35)18(11-13(3)4)30-22(34)16(7)28/h13-21,41H,9-12,28H2,1-8H3,(H,29,37)(H,30,34)(H,31,38)(H,32,35)(H,33,36)(H,39,40)/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 602.80 g/mol, XLogP of -0.07, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 71419988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).