(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C42H68N10O10S — CID 45376594

IUPAC(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C42H68N10O10S/c1-25(44)37(56)48-19-6-12-29(48)34(53)45-26(2)38(57)51-22-9-15-32(51)41(60)52-23-10-16-33(52)40(59)50-21-8-14-31(50)35(54)46-27(11-4-5-18-43)39(58)49-20-7-13-30(49)36(55)47-28(42(61)62)17-24-63-3/h25-33H,4-24,43-44H2,1-3H3,(H,45,53)(H,46,54)(H,47,55)(H,61,62)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyFOLFJLVOXHRACC-MBZPSOJASA-N
MW905.13 g/mol
LogP-1.27
Rot. Bonds19

About (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 45376594) has the molecular formula C42H68N10O10S and a molecular weight of 905.13 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID45376594
Molecular FormulaC42H68N10O10S
Molecular Weight905.13 g/mol
Exact Mass904.48
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C42H68N10O10S/c1-25(44)37(56)48-19-6-12-29(48)34(53)45-26(2)38(57)51-22-9-15-32(51)41(60)52-23-10-16-33(52)40(59)50-21-8-14-31(50)35(54)46-27(11-4-5-18-43)39(58)49-20-7-13-30(49)36(55)47-28(42(61)62)17-24-63-3/h25-33H,4-24,43-44H2,1-3H3,(H,45,53)(H,46,54)(H,47,55)(H,61,62)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyFOLFJLVOXHRACC-MBZPSOJASA-N
XLogP-1.27
TPSA278.19 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.13
LogP ≤ 5-1.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238362
6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222957
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 175769238
6-amino-2-[[1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18297288
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238442
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18238373
2-[[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18237621
6-amino-2-[[1-[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18311330
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18490490
6-amino-2-[[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18234859
6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18260362
6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18482605

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 45376594) is (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is FOLFJLVOXHRACC-MBZPSOJASA-N. The full InChI is InChI=1S/C42H68N10O10S/c1-25(44)37(56)48-19-6-12-29(48)34(53)45-26(2)38(57)51-22-9-15-32(51)41(60)52-23-10-16-33(52)40(59)50-21-8-14-31(50)35(54)46-27(11-4-5-18-43)39(58)49-20-7-13-30(49)36(55)47-28(42(61)62)17-24-63-3/h25-33H,4-24,43-44H2,1-3H3,(H,45,53)(H,46,54)(H,47,55)(H,61,62)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 905.13 g/mol, XLogP of -1.27, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 45376594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).