(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C21H35N6O15PS2 — CID 25153548

About (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 25153548) has the molecular formula C21H35N6O15PS2 and a molecular weight of 706.65 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 25153548
• Molecular Formula: C21H35N6O15PS2
• Molecular Weight: 706.65 g/mol
• Exact Mass: 706.13
• IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)CP(=O)(O)O)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H35N6O15PS2/c22-10(20(36)37)1-3-14(28)25-12(18(34)24-5-16(30)31)7-44-45-8-13(26-15(29)4-2-11(23)21(38)39)19(35)27(6-17(32)33)9-43(40,41)42/h10-13H,1-9,22-23H2,(H,24,34)(H,25,28)(H,26,29)(H,30,31)(H,32,33)(H,36,37)(H,38,39)(H2,40,41,42)/t10-,11-,12-,13-/m0/s1
• InChIKey: IFRFYKZARFYAJX-CYDGBPFRSA-N
• XLogP: -4.03
• TPSA: 366.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.65
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 25153548) is (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)CP(=O)(O)O)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is IFRFYKZARFYAJX-CYDGBPFRSA-N. The full InChI is InChI=1S/C21H35N6O15PS2/c22-10(20(36)37)1-3-14(28)25-12(18(34)24-5-16(30)31)7-44-45-8-13(26-15(29)4-2-11(23)21(38)39)19(35)27(6-17(32)33)9-43(40,41)42/h10-13H,1-9,22-23H2,(H,24,34)(H,25,28)(H,26,29)(H,30,31)(H,32,33)(H,36,37)(H,38,39)(H2,40,41,42)/t10-,11-,12-,13-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 706.65 g/mol, XLogP of -4.03, 23 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxymethyl(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25153548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).