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

C20H32N6O12S2 — CID 101064592

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

(4S)-4-amino-5-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101064592) has the molecular formula C20H32N6O12S2 and a molecular weight of 612.64 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 101064592
• Molecular Formula: C20H32N6O12S2
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.15
• IUPAC Name: (4S)-4-amino-5-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C20H32N6O12S2/c21-9(1-3-13(27)28)17(35)25-11(19(37)23-5-15(31)32)7-39-40-8-12(20(38)24-6-16(33)34)26-18(36)10(22)2-4-14(29)30/h9-12H,1-8,21-22H2,(H,23,37)(H,24,38)(H,25,35)(H,26,36)(H,27,28)(H,29,30)(H,31,32)(H,33,34)/t9-,10-,11-,12-/m0/s1
• InChIKey: UQDBSIGDEDZKHA-BJDJZHNGSA-N
• XLogP: -3.88
• TPSA: 317.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-amino-5-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 101064592) is (4S)-4-amino-5-[[(2R)-3-[[(2R)-2-[[(2S)-2-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 (4S)-4-amino-5-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

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

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

The InChIKey is UQDBSIGDEDZKHA-BJDJZHNGSA-N. The full InChI is InChI=1S/C20H32N6O12S2/c21-9(1-3-13(27)28)17(35)25-11(19(37)23-5-15(31)32)7-39-40-8-12(20(38)24-6-16(33)34)26-18(36)10(22)2-4-14(29)30/h9-12H,1-8,21-22H2,(H,23,37)(H,24,38)(H,25,35)(H,26,36)(H,27,28)(H,29,30)(H,31,32)(H,33,34)/t9-,10-,11-,12-/m0/s1.

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

(4S)-4-amino-5-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 612.64 g/mol, XLogP of -3.88, 21 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101064592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).