disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide

C32H50I2N8Na2O8S2 — CID 10629896

IUPACdisodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide
SMILESC[N+](C)(CCNC(=O)[C@H](CSSC[C@H](NC(=O)CCn1cccc1)C(=O)NCC[N+](C)(C)CC(=O)[O-])NC(=O)CCn1cccc1)CC(=O)[O-].[I-].[I-].[Na+].[Na+]
InChIInChI=1S/C32H50N8O8S2.2HI.2Na/c1-39(2,21-29(43)44)19-11-33-31(47)25(35-27(41)9-17-37-13-5-6-14-37)23-49-50-24-26(36-28(42)10-18-38-15-7-8-16-38)32(48)34-12-20-40(3,4)22-30(45)46;;;;/h5-8,13-16,25-26H,9-12,17-24H2,1-4H3,(H4-2,33,34,35,36,41,42,43,44,45,46,47,48);2*1H;;/q;;;2*+1/p-2/t25-,26-;;;;/m0..../s1
InChIKeyYJFDIYSHMGPVTD-TXZOKYDOSA-L
MW1038.72 g/mol
LogP-14.98
Rot. Bonds25

About disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide

disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide (PubChem CID 10629896) has the molecular formula C32H50I2N8Na2O8S2 and a molecular weight of 1038.72 g/mol. Its IUPAC name is disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide.

Molecular Properties

Compound Namedisodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide
PubChem CID10629896
Molecular FormulaC32H50I2N8Na2O8S2
Molecular Weight1038.72 g/mol
Exact Mass1038.11
IUPAC Namedisodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide
SMILESC[N+](C)(CCNC(=O)[C@H](CSSC[C@H](NC(=O)CCn1cccc1)C(=O)NCC[N+](C)(C)CC(=O)[O-])NC(=O)CCn1cccc1)CC(=O)[O-].[I-].[I-].[Na+].[Na+]
InChIInChI=1S/C32H50N8O8S2.2HI.2Na/c1-39(2,21-29(43)44)19-11-33-31(47)25(35-27(41)9-17-37-13-5-6-14-37)23-49-50-24-26(36-28(42)10-18-38-15-7-8-16-38)32(48)34-12-20-40(3,4)22-30(45)46;;;;/h5-8,13-16,25-26H,9-12,17-24H2,1-4H3,(H4-2,33,34,35,36,41,42,43,44,45,46,47,48);2*1H;;/q;;;2*+1/p-2/t25-,26-;;;;/m0..../s1
InChIKeyYJFDIYSHMGPVTD-TXZOKYDOSA-L
XLogP-14.98
TPSA206.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.72
LogP ≤ 5-14.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide with MolForge

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Related Compounds

(2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide
CID 101038483
N-(2-methoxyethyl)-3-pyrrol-1-ylpropanamide
CID 110688667
N-[3-(dimethylamino)propyl]-3-pyrrol-1-ylpropanamide
CID 110688672
5-[[(2R)-3-[[(2R)-2-(4-carboxybutanoylamino)-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 135274397
methyl (2S)-5-[[(2R)-3-[[(2R)-2-[[(4S)-5-methoxy-4-[(2-nitrophenyl)methylamino]-5-oxopentanoyl]amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-[(2-nitrophenyl)methylamino]-5-oxopentanoate
CID 11981282
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 86765350
(2R)-4-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 28788895
CID 157010208
CID 157010208
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
3-amino-2-methyl-N-(2-pyrrol-1-ylethyl)butanamide
CID 106391137
(E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide
CID 89228660
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide?
The IUPAC name of disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide (CID 10629896) is disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide.
What is the SMILES notation for disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide?
The canonical SMILES for disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide is C[N+](C)(CCNC(=O)[C@H](CSSC[C@H](NC(=O)CCn1cccc1)C(=O)NCC[N+](C)(C)CC(=O)[O-])NC(=O)CCn1cccc1)CC(=O)[O-].[I-].[I-].[Na+].[Na+].
What is the InChIKey of disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide?
The InChIKey is YJFDIYSHMGPVTD-TXZOKYDOSA-L. The full InChI is InChI=1S/C32H50N8O8S2.2HI.2Na/c1-39(2,21-29(43)44)19-11-33-31(47)25(35-27(41)9-17-37-13-5-6-14-37)23-49-50-24-26(36-28(42)10-18-38-15-7-8-16-38)32(48)34-12-20-40(3,4)22-30(45)46;;;;/h5-8,13-16,25-26H,9-12,17-24H2,1-4H3,(H4-2,33,34,35,36,41,42,43,44,45,46,47,48);2*1H;;/q;;;2*+1/p-2/t25-,26-;;;;/m0..../s1.
What are the key properties of disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide?
disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide has a molecular weight of 1038.72 g/mol, XLogP of -14.98, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-[[(2R)-3-[[(2R)-3-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanoyl]amino]ethyl-dimethylazaniumyl]acetate;diiodide is sourced from PubChem (CID 10629896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).