disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)

C32H38N8Na2O8 — CID 153409049

IUPACdisodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
SMILESNC(=O)[C@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].NC(=O)[C@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C16H20N4O4.2Na/c2*17-11(15(18)22)5-6-14(21)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12;;/h2*1-4,8,11,13,19H,5-7,17H2,(H2,18,22)(H,20,21)(H,23,24);;/q;;2*+1/p-2/t2*11-,13+;;/m11../s1
InChIKeyPJNURDGAXHTXKA-ZTKBZSDTSA-L
MW708.68 g/mol
LogP-8.92
Rot. Bonds16

About disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)

disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate) (PubChem CID 153409049) has the molecular formula C32H38N8Na2O8 and a molecular weight of 708.68 g/mol. Its IUPAC name is disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate).

Molecular Properties

Compound Namedisodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
PubChem CID153409049
Molecular FormulaC32H38N8Na2O8
Molecular Weight708.68 g/mol
Exact Mass708.26
IUPAC Namedisodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
SMILESNC(=O)[C@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].NC(=O)[C@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C16H20N4O4.2Na/c2*17-11(15(18)22)5-6-14(21)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12;;/h2*1-4,8,11,13,19H,5-7,17H2,(H2,18,22)(H,20,21)(H,23,24);;/q;;2*+1/p-2/t2*11-,13+;;/m11../s1
InChIKeyPJNURDGAXHTXKA-ZTKBZSDTSA-L
XLogP-8.92
TPSA308.26 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.68
LogP ≤ 5-8.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate) with MolForge

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Related Compounds

(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
(2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium
CID 141211559
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 142770271
(2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium
CID 66781774
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
(2S)-2-[[(4S)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141210612
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278

Frequently Asked Questions

What is the IUPAC name of disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)?
The IUPAC name of disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate) (CID 153409049) is disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate).
What is the SMILES notation for disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)?
The canonical SMILES for disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate) is NC(=O)[C@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].NC(=O)[C@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)?
The InChIKey is PJNURDGAXHTXKA-ZTKBZSDTSA-L. The full InChI is InChI=1S/2C16H20N4O4.2Na/c2*17-11(15(18)22)5-6-14(21)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12;;/h2*1-4,8,11,13,19H,5-7,17H2,(H2,18,22)(H,20,21)(H,23,24);;/q;;2*+1/p-2/t2*11-,13+;;/m11../s1.
What are the key properties of disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)?
disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate) has a molecular weight of 708.68 g/mol, XLogP of -8.92, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate) is sourced from PubChem (CID 153409049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).