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

C24H31Cl2N3O6 — CID 53230827

IUPAC2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C24H31Cl2N3O6/c1-24(2,3)35-23(33)27-19(22(32)34-15-14-29-20(30)8-9-21(29)31)16-17-4-6-18(7-5-17)28(12-10-25)13-11-26/h4-9,19H,10-16H2,1-3H3,(H,27,33)/t19-/m0/s1
InChIKeyOGBWSTHQLBJBAO-IBGZPJMESA-N
MW528.43 g/mol
LogP2.87
Rot. Bonds12

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

2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 53230827) has the molecular formula C24H31Cl2N3O6 and a molecular weight of 528.43 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID53230827
Molecular FormulaC24H31Cl2N3O6
Molecular Weight528.43 g/mol
Exact Mass527.16
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C24H31Cl2N3O6/c1-24(2,3)35-23(33)27-19(22(32)34-15-14-29-20(30)8-9-21(29)31)16-17-4-6-18(7-5-17)28(12-10-25)13-11-26/h4-9,19H,10-16H2,1-3H3,(H,27,33)/t19-/m0/s1
InChIKeyOGBWSTHQLBJBAO-IBGZPJMESA-N
XLogP2.87
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 53230827) is 2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethyl (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)OCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OGBWSTHQLBJBAO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31Cl2N3O6/c1-24(2,3)35-23(33)27-19(22(32)34-15-14-29-20(30)8-9-21(29)31)16-17-4-6-18(7-5-17)28(12-10-25)13-11-26/h4-9,19H,10-16H2,1-3H3,(H,27,33)/t19-/m0/s1.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 528.43 g/mol, XLogP of 2.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 53230827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).