ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate

C36H50Cl2N6O6 — CID 99655883

About ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate

ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 99655883) has the molecular formula C36H50Cl2N6O6 and a molecular weight of 733.74 g/mol. Its IUPAC name is ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate
• PubChem CID: 99655883
• Molecular Formula: C36H50Cl2N6O6
• Molecular Weight: 733.74 g/mol
• Exact Mass: 732.32
• IUPAC Name: ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate
• SMILES: CCOC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(C)C
• InChI: InChI=1S/C36H50Cl2N6O6/c1-4-50-36(49)30(22-26-12-14-27(15-13-26)44(19-16-37)20-17-38)42-34(47)29(21-25-9-6-5-7-10-25)41-35(48)32(24(2)3)43-31(45)23-40-33(46)28-11-8-18-39-28/h5-7,9-10,12-15,24,28-30,32,39H,4,8,11,16-23H2,1-3H3,(H,40,46)(H,41,48)(H,42,47)(H,43,45)/t28-,29-,30+,32+/m0/s1
• InChIKey: RERPEMBVZPKTOX-YFZRJWSLSA-N
• XLogP: 2.30
• TPSA: 157.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.74
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The IUPAC name of ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 99655883) is ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The canonical SMILES for ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate is CCOC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(C)C.

What is the InChIKey of ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The InChIKey is RERPEMBVZPKTOX-YFZRJWSLSA-N. The full InChI is InChI=1S/C36H50Cl2N6O6/c1-4-50-36(49)30(22-26-12-14-27(15-13-26)44(19-16-37)20-17-38)42-34(47)29(21-25-9-6-5-7-10-25)41-35(48)32(24(2)3)43-31(45)23-40-33(46)28-11-8-18-39-28/h5-7,9-10,12-15,24,28-30,32,39H,4,8,11,16-23H2,1-3H3,(H,40,46)(H,41,48)(H,42,47)(H,43,45)/t28-,29-,30+,32+/m0/s1.

What are the key properties of ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 733.74 g/mol, XLogP of 2.30, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 99655883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).