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

C24H40N6O12S3 — CID 122377214

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

(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 122377214) has the molecular formula C24H40N6O12S3 and a molecular weight of 700.81 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 122377214
• Molecular Formula: C24H40N6O12S3
• Molecular Weight: 700.81 g/mol
• Exact Mass: 700.19
• IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CSCCSCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C24H40N6O12S3/c25-13(23(39)40)1-3-17(31)29-15(21(37)27-9-19(33)34)11-44-7-5-43-6-8-45-12-16(22(38)28-10-20(35)36)30-18(32)4-2-14(26)24(41)42/h13-16H,1-12,25-26H2,(H,27,37)(H,28,38)(H,29,31)(H,30,32)(H,33,34)(H,35,36)(H,39,40)(H,41,42)/t13-,14-,15-,16-/m0/s1
• InChIKey: XMIBDJSIIFKJDB-VGWMRTNUSA-N
• XLogP: -3.06
• TPSA: 317.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.81
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 122377214) is (2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is XMIBDJSIIFKJDB-VGWMRTNUSA-N. The full InChI is InChI=1S/C24H40N6O12S3/c25-13(23(39)40)1-3-17(31)29-15(21(37)27-9-19(33)34)11-44-7-5-43-6-8-45-12-16(22(38)28-10-20(35)36)30-18(32)4-2-14(26)24(41)42/h13-16H,1-12,25-26H2,(H,27,37)(H,28,38)(H,29,31)(H,30,32)(H,33,34)(H,35,36)(H,39,40)(H,41,42)/t13-,14-,15-,16-/m0/s1.

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

(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 700.81 g/mol, XLogP of -3.06, 26 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122377214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).