(2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C19H34N6O8S — CID 89037466

About (2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 89037466) has the molecular formula C19H34N6O8S and a molecular weight of 506.58 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 89037466
• Molecular Formula: C19H34N6O8S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.22
• IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCNC(=O)[C@@H](N)CCCNC(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C19H34N6O8S/c1-2-22-17(30)11(20)4-3-7-23-15(27)10-34-9-13(18(31)24-8-16(28)29)25-14(26)6-5-12(21)19(32)33/h11-13H,2-10,20-21H2,1H3,(H,22,30)(H,23,27)(H,24,31)(H,25,26)(H,28,29)(H,32,33)/t11-,12-,13-/m0/s1
• InChIKey: FZXLPTBBQDZWRK-AVGNSLFASA-N
• XLogP: -3.04
• TPSA: 243.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 89037466) is (2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCNC(=O)[C@@H](N)CCCNC(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FZXLPTBBQDZWRK-AVGNSLFASA-N. The full InChI is InChI=1S/C19H34N6O8S/c1-2-22-17(30)11(20)4-3-7-23-15(27)10-34-9-13(18(31)24-8-16(28)29)25-14(26)6-5-12(21)19(32)33/h11-13H,2-10,20-21H2,1H3,(H,22,30)(H,23,27)(H,24,31)(H,25,26)(H,28,29)(H,32,33)/t11-,12-,13-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 506.58 g/mol, XLogP of -3.04, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 89037466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).