(2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C20H30N4O8S2 — CID 134823892

IUPAC(2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESN[C@@H](CS[C@H]1CC(=O)N(CCCCCCN2C(=O)C[C@@H](SC[C@H](N)C(=O)O)C2=O)C1=O)C(=O)O
InChIInChI=1S/C20H30N4O8S2/c21-11(19(29)30)9-33-13-7-15(25)23(17(13)27)5-3-1-2-4-6-24-16(26)8-14(18(24)28)34-10-12(22)20(31)32/h11-14H,1-10,21-22H2,(H,29,30)(H,31,32)/t11-,12-,13-,14+/m0/s1
InChIKeyJXZNZKYUPBSMNV-XDQVBPFNSA-N
MW518.61 g/mol
LogP-0.91
Rot. Bonds15

About (2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 134823892) has the molecular formula C20H30N4O8S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID134823892
Molecular FormulaC20H30N4O8S2
Molecular Weight518.61 g/mol
Exact Mass518.15
IUPAC Name(2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESN[C@@H](CS[C@H]1CC(=O)N(CCCCCCN2C(=O)C[C@@H](SC[C@H](N)C(=O)O)C2=O)C1=O)C(=O)O
InChIInChI=1S/C20H30N4O8S2/c21-11(19(29)30)9-33-13-7-15(25)23(17(13)27)5-3-1-2-4-6-24-16(26)8-14(18(24)28)34-10-12(22)20(31)32/h11-14H,1-10,21-22H2,(H,29,30)(H,31,32)/t11-,12-,13-,14+/m0/s1
InChIKeyJXZNZKYUPBSMNV-XDQVBPFNSA-N
XLogP-0.91
TPSA201.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 134823892) is (2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is N[C@@H](CS[C@H]1CC(=O)N(CCCCCCN2C(=O)C[C@@H](SC[C@H](N)C(=O)O)C2=O)C1=O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is JXZNZKYUPBSMNV-XDQVBPFNSA-N. The full InChI is InChI=1S/C20H30N4O8S2/c21-11(19(29)30)9-33-13-7-15(25)23(17(13)27)5-3-1-2-4-6-24-16(26)8-14(18(24)28)34-10-12(22)20(31)32/h11-14H,1-10,21-22H2,(H,29,30)(H,31,32)/t11-,12-,13-,14+/m0/s1.
What are the key properties of (2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 518.61 g/mol, XLogP of -0.91, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(3S)-1-[6-[(3R)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 134823892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).