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

C20H34N6O13S2 — CID 87657757

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

(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxy(methyl)amino]-3-oxopropyl]disulfanyl]-1-[carboxy(methyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate (PubChem CID 87657757) has the molecular formula C20H34N6O13S2 and a molecular weight of 630.66 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxy(methyl)amino]-3-oxopropyl]disulfanyl]-1-[carboxy(methyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxy(methyl)amino]-3-oxopropyl]disulfanyl]-1-[carboxy(methyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate
• PubChem CID: 87657757
• Molecular Formula: C20H34N6O13S2
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.16
• IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxy(methyl)amino]-3-oxopropyl]disulfanyl]-1-[carboxy(methyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate
• SMILES: CN(C(=O)O)C(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(C)C(=O)O)NC(=O)CC[C@H](N)C(=O)O.O
• InChI: InChI=1S/C20H32N6O12S2.H2O/c1-25(19(35)36)15(29)11(23-13(27)5-3-9(21)17(31)32)7-39-40-8-12(16(30)26(2)20(37)38)24-14(28)6-4-10(22)18(33)34;/h9-12H,3-8,21-22H2,1-2H3,(H,23,27)(H,24,28)(H,31,32)(H,33,34)(H,35,36)(H,37,38);1H2/t9-,10-,11-,12-;/m0./s1
• InChIKey: IUGSUHRXJGIWPM-AAQZBYNGSA-N
• XLogP: -2.83
• TPSA: 331.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	8
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 (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxy(methyl)amino]-3-oxopropyl]disulfanyl]-1-[carboxy(methyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate?

The IUPAC name of (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxy(methyl)amino]-3-oxopropyl]disulfanyl]-1-[carboxy(methyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate (CID 87657757) is (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxy(methyl)amino]-3-oxopropyl]disulfanyl]-1-[carboxy(methyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxy(methyl)amino]-3-oxopropyl]disulfanyl]-1-[carboxy(methyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxy(methyl)amino]-3-oxopropyl]disulfanyl]-1-[carboxy(methyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate is CN(C(=O)O)C(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(C)C(=O)O)NC(=O)CC[C@H](N)C(=O)O.O.

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

The InChIKey is IUGSUHRXJGIWPM-AAQZBYNGSA-N. The full InChI is InChI=1S/C20H32N6O12S2.H2O/c1-25(19(35)36)15(29)11(23-13(27)5-3-9(21)17(31)32)7-39-40-8-12(16(30)26(2)20(37)38)24-14(28)6-4-10(22)18(33)34;/h9-12H,3-8,21-22H2,1-2H3,(H,23,27)(H,24,28)(H,31,32)(H,33,34)(H,35,36)(H,37,38);1H2/t9-,10-,11-,12-;/m0./s1.

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

(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[carboxy(methyl)amino]-3-oxopropyl]disulfanyl]-1-[carboxy(methyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate has a molecular weight of 630.66 g/mol, XLogP of -2.83, 17 rotatable bonds, 8 hydrogen bond donors, and 12 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-[carboxy(methyl)amino]-3-oxopropyl]disulfanyl]-1-[carboxy(methyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate is sourced from PubChem (CID 87657757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).