(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid (PubChem CID 101368838) has the molecular formula C40H64N10O16S3 and a molecular weight of 1037.21 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name	(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid
PubChem CID	101368838
Molecular Formula	C40H64N10O16S3
Molecular Weight	1037.21 g/mol
Exact Mass	1036.37
IUPAC Name	(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid
SMILES	CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=S)Nc1ccc(S(=O)(=O)O)cc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChI	InChI=1S/C40H64N10O16S3/c1-20(2)31(50-40(67)44-23-9-11-24(12-10-23)69(64,65)66)38(61)43-22(4)33(56)49-29(19-52)37(60)46-26(15-17-68-5)34(57)42-21(3)32(55)48-28(18-51)36(59)45-25(13-14-30(53)54)35(58)47-27(39(62)63)8-6-7-16-41/h9-12,20-22,25-29,31,51-52H,6-8,13-19,41H2,1-5H3,(H,42,57)(H,43,61)(H,45,59)(H,46,60)(H,47,58)(H,48,55)(H,49,56)(H,53,54)(H,62,63)(H2,44,50,67)(H,64,65,66)/t21-,22-,25-,26-,27-,28-,29-,31-/m0/s1
InChIKey	DGHXKQXDKDLUGY-ACGLZCOSSA-N
XLogP	-3.51
TPSA	423.21 Å²
H-Bond Donors	15
H-Bond Acceptors	16
Rotatable Bonds	31
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.21
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid (CID 101368838) is (2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid is CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=S)Nc1ccc(S(=O)(=O)O)cc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid?

The InChIKey is DGHXKQXDKDLUGY-ACGLZCOSSA-N. The full InChI is InChI=1S/C40H64N10O16S3/c1-20(2)31(50-40(67)44-23-9-11-24(12-10-23)69(64,65)66)38(61)43-22(4)33(56)49-29(19-52)37(60)46-26(15-17-68-5)34(57)42-21(3)32(55)48-28(18-51)36(59)45-25(13-14-30(53)54)35(58)47-27(39(62)63)8-6-7-16-41/h9-12,20-22,25-29,31,51-52H,6-8,13-19,41H2,1-5H3,(H,42,57)(H,43,61)(H,45,59)(H,46,60)(H,47,58)(H,48,55)(H,49,56)(H,53,54)(H,62,63)(H2,44,50,67)(H,64,65,66)/t21-,22-,25-,26-,27-,28-,29-,31-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid?

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 101368838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).