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

C40H64N12O24S4 — CID 18755504

IUPAC2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O.NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/2C20H32N6O12S2/c2*21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h2*9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)
InChIKeyAAOFTBGOFPMQAM-UHFFFAOYSA-N
MW1225.28 g/mol
LogP-7.75
Rot. Bonds42

About 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

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 (PubChem CID 18755504) has the molecular formula C40H64N12O24S4 and a molecular weight of 1225.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18755504
Molecular FormulaC40H64N12O24S4
Molecular Weight1225.28 g/mol
Exact Mass1224.30
IUPAC Name2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O.NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/2C20H32N6O12S2/c2*21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h2*9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)
InChIKeyAAOFTBGOFPMQAM-UHFFFAOYSA-N
XLogP-7.75
TPSA635.28 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.28
LogP ≤ 5-7.75
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O.NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is AAOFTBGOFPMQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H32N6O12S2/c2*21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h2*9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 1225.28 g/mol, XLogP of -7.75, 42 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18755504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).