(2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H29Cl2N3O7 — CID 54101375

About (2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 54101375) has the molecular formula C22H29Cl2N3O7 and a molecular weight of 518.39 g/mol. Its IUPAC name is (2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: (2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 54101375
• Molecular Formula: C22H29Cl2N3O7
• Molecular Weight: 518.39 g/mol
• Exact Mass: 517.14
• IUPAC Name: (2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)On1c(O)cc(O)c1O
• InChI: InChI=1S/C22H29Cl2N3O7/c1-22(2,3)33-21(32)25-16(20(31)34-27-18(29)13-17(28)19(27)30)12-14-4-6-15(7-5-14)26(10-8-23)11-9-24/h4-7,13,16,28-30H,8-12H2,1-3H3,(H,25,32)/t16-/m0/s1
• InChIKey: NASRGJQEYGDTPQ-INIZCTEOSA-N
• XLogP: 2.98
• TPSA: 133.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 (2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of (2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 54101375) is (2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for (2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for (2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)On1c(O)cc(O)c1O.

What is the InChIKey of (2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is NASRGJQEYGDTPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29Cl2N3O7/c1-22(2,3)33-21(32)25-16(20(31)34-27-18(29)13-17(28)19(27)30)12-14-4-6-15(7-5-14)26(10-8-23)11-9-24/h4-7,13,16,28-30H,8-12H2,1-3H3,(H,25,32)/t16-/m0/s1.

What are the key properties of (2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

(2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 518.39 g/mol, XLogP of 2.98, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 54101375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).