2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C24H37N5O13S — CID 123890111

IUPAC2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSc1cc(O)n(CCC(=O)NCCOCCOCCC(=O)O)c1O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C24H37N5O13S/c25-14(24(39)40)1-2-18(31)28-15(22(37)27-12-21(35)36)13-43-16-11-19(32)29(23(16)38)6-3-17(30)26-5-8-42-10-9-41-7-4-20(33)34/h11,14-15,32,38H,1-10,12-13,25H2,(H,26,30)(H,27,37)(H,28,31)(H,33,34)(H,35,36)(H,39,40)
InChIKeySVJSSQNIAVUTLY-UHFFFAOYSA-N
MW635.65 g/mol
LogP-2.12
Rot. Bonds23

About 2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 123890111) has the molecular formula C24H37N5O13S and a molecular weight of 635.65 g/mol. Its IUPAC name is 2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID123890111
Molecular FormulaC24H37N5O13S
Molecular Weight635.65 g/mol
Exact Mass635.21
IUPAC Name2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSc1cc(O)n(CCC(=O)NCCOCCOCCC(=O)O)c1O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C24H37N5O13S/c25-14(24(39)40)1-2-18(31)28-15(22(37)27-12-21(35)36)13-43-16-11-19(32)29(23(16)38)6-3-17(30)26-5-8-42-10-9-41-7-4-20(33)34/h11,14-15,32,38H,1-10,12-13,25H2,(H,26,30)(H,27,37)(H,28,31)(H,33,34)(H,35,36)(H,39,40)
InChIKeySVJSSQNIAVUTLY-UHFFFAOYSA-N
XLogP-2.12
TPSA289.07 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.65
LogP ≤ 5-2.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 123890111) is 2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSc1cc(O)n(CCC(=O)NCCOCCOCCC(=O)O)c1O)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is SVJSSQNIAVUTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O13S/c25-14(24(39)40)1-2-18(31)28-15(22(37)27-12-21(35)36)13-43-16-11-19(32)29(23(16)38)6-3-17(30)26-5-8-42-10-9-41-7-4-20(33)34/h11,14-15,32,38H,1-10,12-13,25H2,(H,26,30)(H,27,37)(H,28,31)(H,33,34)(H,35,36)(H,39,40).
What are the key properties of 2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 635.65 g/mol, XLogP of -2.12, 23 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-[1-[3-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123890111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).