[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate

C28H26Cl2FN5O5 — CID 66623012

IUPAC[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@H](CCCN1C(=O)c2ccccc2C1=O)COC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C28H26Cl2FN5O5/c1-35(27(39)33-14-17-6-4-10-22(31)24(17)30)19(16-41-28(40)34-23-12-11-18(29)15-32-23)7-5-13-36-25(37)20-8-2-3-9-21(20)26(36)38/h2-4,6,8-12,15,19H,5,7,13-14,16H2,1H3,(H,33,39)(H,32,34,40)/t19-/m1/s1
InChIKeyABVBUEHGQRXTRH-LJQANCHMSA-N
MW602.45 g/mol
LogP5.36
Rot. Bonds10

About [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate

[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate (PubChem CID 66623012) has the molecular formula C28H26Cl2FN5O5 and a molecular weight of 602.45 g/mol. Its IUPAC name is [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate.

Molecular Properties

Compound Name[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate
PubChem CID66623012
Molecular FormulaC28H26Cl2FN5O5
Molecular Weight602.45 g/mol
Exact Mass601.13
IUPAC Name[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@H](CCCN1C(=O)c2ccccc2C1=O)COC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C28H26Cl2FN5O5/c1-35(27(39)33-14-17-6-4-10-22(31)24(17)30)19(16-41-28(40)34-23-12-11-18(29)15-32-23)7-5-13-36-25(37)20-8-2-3-9-21(20)26(36)38/h2-4,6,8-12,15,19H,5,7,13-14,16H2,1H3,(H,33,39)(H,32,34,40)/t19-/m1/s1
InChIKeyABVBUEHGQRXTRH-LJQANCHMSA-N
XLogP5.36
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate?
The IUPAC name of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate (CID 66623012) is [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate.
What is the SMILES notation for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate?
The canonical SMILES for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate is CN(C(=O)NCc1cccc(F)c1Cl)[C@H](CCCN1C(=O)c2ccccc2C1=O)COC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate?
The InChIKey is ABVBUEHGQRXTRH-LJQANCHMSA-N. The full InChI is InChI=1S/C28H26Cl2FN5O5/c1-35(27(39)33-14-17-6-4-10-22(31)24(17)30)19(16-41-28(40)34-23-12-11-18(29)15-32-23)7-5-13-36-25(37)20-8-2-3-9-21(20)26(36)38/h2-4,6,8-12,15,19H,5,7,13-14,16H2,1H3,(H,33,39)(H,32,34,40)/t19-/m1/s1.
What are the key properties of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate?
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate has a molecular weight of 602.45 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate is sourced from PubChem (CID 66623012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).