(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C23H37N5O12S2 — CID 512490

IUPAC(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C23H37N5O12S2/c1-42-9-8-14(25-19(35)11(24)2-5-16(29)30)22(38)27-12(3-6-17(31)32)20(36)26-13(4-7-18(33)34)21(37)28-15(10-41)23(39)40/h11-15,41H,2-10,24H2,1H3,(H,25,35)(H,26,36)(H,27,38)(H,28,37)(H,29,30)(H,31,32)(H,33,34)(H,39,40)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyUDLJDMAOUGPDDF-YTFOTSKYSA-N
MW639.71 g/mol
LogP-2.39
Rot. Bonds22

About (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 512490) has the molecular formula C23H37N5O12S2 and a molecular weight of 639.71 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID512490
Molecular FormulaC23H37N5O12S2
Molecular Weight639.71 g/mol
Exact Mass639.19
IUPAC Name(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C23H37N5O12S2/c1-42-9-8-14(25-19(35)11(24)2-5-16(29)30)22(38)27-12(3-6-17(31)32)20(36)26-13(4-7-18(33)34)21(37)28-15(10-41)23(39)40/h11-15,41H,2-10,24H2,1H3,(H,25,35)(H,26,36)(H,27,38)(H,28,37)(H,29,30)(H,31,32)(H,33,34)(H,39,40)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyUDLJDMAOUGPDDF-YTFOTSKYSA-N
XLogP-2.39
TPSA291.62 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 5-2.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697468
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18311943
5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18481659
(4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 10116942
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264293
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18481639
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18256553
4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18255795
4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697499
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263900
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18311941
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18234419

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 512490) is (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is UDLJDMAOUGPDDF-YTFOTSKYSA-N. The full InChI is InChI=1S/C23H37N5O12S2/c1-42-9-8-14(25-19(35)11(24)2-5-16(29)30)22(38)27-12(3-6-17(31)32)20(36)26-13(4-7-18(33)34)21(37)28-15(10-41)23(39)40/h11-15,41H,2-10,24H2,1H3,(H,25,35)(H,26,36)(H,27,38)(H,28,37)(H,29,30)(H,31,32)(H,33,34)(H,39,40)/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 639.71 g/mol, XLogP of -2.39, 22 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 512490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).