2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C24H43N8O14PS2 — CID 91976698

About 2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 91976698) has the molecular formula C24H43N8O14PS2 and a molecular weight of 762.76 g/mol. Its IUPAC name is 2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 91976698
• Molecular Formula: C24H43N8O14PS2
• Molecular Weight: 762.76 g/mol
• Exact Mass: 762.21
• IUPAC Name: 2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NC(CSCCN(CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)P(N)(=O)O)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C24H43N8O14PS2/c25-13(23(41)42)1-3-17(33)30-15(21(39)28-9-19(35)36)11-48-7-5-32(47(27,45)46)6-8-49-12-16(22(40)29-10-20(37)38)31-18(34)4-2-14(26)24(43)44/h13-16H,1-12,25-26H2,(H,28,39)(H,29,40)(H,30,33)(H,31,34)(H,35,36)(H,37,38)(H,41,42)(H,43,44)(H3,27,45,46)
• InChIKey: UVGSFFNNXIWBSA-UHFFFAOYSA-N
• XLogP: -4.43
• TPSA: 384.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.76
LogP ≤ 5	-4.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 91976698) is 2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSCCN(CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)P(N)(=O)O)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of 2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UVGSFFNNXIWBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N8O14PS2/c25-13(23(41)42)1-3-17(33)30-15(21(39)28-9-19(35)36)11-48-7-5-32(47(27,45)46)6-8-49-12-16(22(40)29-10-20(37)38)31-18(34)4-2-14(26)24(43)44/h13-16H,1-12,25-26H2,(H,28,39)(H,29,40)(H,30,33)(H,31,34)(H,35,36)(H,37,38)(H,41,42)(H,43,44)(H3,27,45,46).

What are the key properties of 2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 762.76 g/mol, XLogP of -4.43, 27 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-[2-[2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl-[amino(hydroxy)phosphoryl]amino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91976698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).