(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid

C26H43N7O12S2 — CID 175913895

IUPAC(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C26H43N7O12S2/c1-10(20(38)29-13(26(44)45)7-17(36)37)28-23(41)16-5-4-6-33(16)25(43)19(12(3)35)32-22(40)15(9-47)30-21(39)14(8-46)31-24(42)18(27)11(2)34/h10-16,18-19,34-35,46-47H,4-9,27H2,1-3H3,(H,28,41)(H,29,38)(H,30,39)(H,31,42)(H,32,40)(H,36,37)(H,44,45)/t10-,11+,12+,13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyVXSJKWXSAQUFHY-RYQNFLRZSA-N
MW709.80 g/mol
LogP-5.07
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid (PubChem CID 175913895) has the molecular formula C26H43N7O12S2 and a molecular weight of 709.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid
PubChem CID175913895
Molecular FormulaC26H43N7O12S2
Molecular Weight709.80 g/mol
Exact Mass709.24
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C26H43N7O12S2/c1-10(20(38)29-13(26(44)45)7-17(36)37)28-23(41)16-5-4-6-33(16)25(43)19(12(3)35)32-22(40)15(9-47)30-21(39)14(8-46)31-24(42)18(27)11(2)34/h10-16,18-19,34-35,46-47H,4-9,27H2,1-3H3,(H,28,41)(H,29,38)(H,30,39)(H,31,42)(H,32,40)(H,36,37)(H,44,45)/t10-,11+,12+,13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyVXSJKWXSAQUFHY-RYQNFLRZSA-N
XLogP-5.07
TPSA306.89 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.80
LogP ≤ 5-5.07
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18750782
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18748976
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18260076
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 71359446
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18746982
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18260155
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18746980
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18298076
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18748972
5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 139586453
3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18234058
6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid
CID 18750698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid (CID 175913895) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid?
The InChIKey is VXSJKWXSAQUFHY-RYQNFLRZSA-N. The full InChI is InChI=1S/C26H43N7O12S2/c1-10(20(38)29-13(26(44)45)7-17(36)37)28-23(41)16-5-4-6-33(16)25(43)19(12(3)35)32-22(40)15(9-47)30-21(39)14(8-46)31-24(42)18(27)11(2)34/h10-16,18-19,34-35,46-47H,4-9,27H2,1-3H3,(H,28,41)(H,29,38)(H,30,39)(H,31,42)(H,32,40)(H,36,37)(H,44,45)/t10-,11+,12+,13-,14-,15-,16-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 709.80 g/mol, XLogP of -5.07, 18 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 175913895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).