ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate

C25H38Cl2N4O4 — CID 10347935

IUPACethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@H]1CCCN1)C(=O)OCC
InChIInChI=1S/C25H38Cl2N4O4/c1-3-7-21(25(34)35-4-2)29-24(33)22(30-23(32)20-10-6-13-28-20)17-18-8-5-9-19(16-18)31(14-11-26)15-12-27/h5,8-9,16,20-22,28H,3-4,6-7,10-15,17H2,1-2H3,(H,29,33)(H,30,32)/t20-,21+,22+/m1/s1
InChIKeyVZTGIJRPTUJZOF-FSSWDIPSSA-N
MW529.51 g/mol
LogP2.60
Rot. Bonds15

About ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate

ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate (PubChem CID 10347935) has the molecular formula C25H38Cl2N4O4 and a molecular weight of 529.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate
PubChem CID10347935
Molecular FormulaC25H38Cl2N4O4
Molecular Weight529.51 g/mol
Exact Mass528.23
IUPAC Nameethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@H]1CCCN1)C(=O)OCC
InChIInChI=1S/C25H38Cl2N4O4/c1-3-7-21(25(34)35-4-2)29-24(33)22(30-23(32)20-10-6-13-28-20)17-18-8-5-9-19(16-18)31(14-11-26)15-12-27/h5,8-9,16,20-22,28H,3-4,6-7,10-15,17H2,1-2H3,(H,29,33)(H,30,32)/t20-,21+,22+/m1/s1
InChIKeyVZTGIJRPTUJZOF-FSSWDIPSSA-N
XLogP2.60
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate (CID 10347935) is ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate is CCC[C@H](NC(=O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@H]1CCCN1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate?
The InChIKey is VZTGIJRPTUJZOF-FSSWDIPSSA-N. The full InChI is InChI=1S/C25H38Cl2N4O4/c1-3-7-21(25(34)35-4-2)29-24(33)22(30-23(32)20-10-6-13-28-20)17-18-8-5-9-19(16-18)31(14-11-26)15-12-27/h5,8-9,16,20-22,28H,3-4,6-7,10-15,17H2,1-2H3,(H,29,33)(H,30,32)/t20-,21+,22+/m1/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate?
ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate has a molecular weight of 529.51 g/mol, XLogP of 2.60, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate is sourced from PubChem (CID 10347935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).