(2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C23H34ClN5O8S — CID 102418720

About (2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 102418720) has the molecular formula C23H34ClN5O8S and a molecular weight of 576.07 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 102418720
• Molecular Formula: C23H34ClN5O8S
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.18
• IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CSCCN(CCCl)c1ccc(C[C@H](N)C(=O)O)cc1)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C23H34ClN5O8S/c24-7-8-29(15-3-1-14(2-4-15)11-17(26)23(36)37)9-10-38-13-18(21(33)27-12-20(31)32)28-19(30)6-5-16(25)22(34)35/h1-4,16-18H,5-13,25-26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)(H,36,37)/t16-,17-,18-/m0/s1
• InChIKey: FVSFUWLXGAPZDK-BZSNNMDCSA-N
• XLogP: -0.70
• TPSA: 225.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 102418720) is (2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSCCN(CCCl)c1ccc(C[C@H](N)C(=O)O)cc1)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FVSFUWLXGAPZDK-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H34ClN5O8S/c24-7-8-29(15-3-1-14(2-4-15)11-17(26)23(36)37)9-10-38-13-18(21(33)27-12-20(31)32)28-19(30)6-5-16(25)22(34)35/h1-4,16-18H,5-13,25-26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)(H,36,37)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 576.07 g/mol, XLogP of -0.70, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-3-[2-[4-[(2S)-2-amino-2-carboxyethyl]-N-(2-chloroethyl)anilino]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 102418720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).